Member Profile

@article{nokey,

title = {Predict before You Precipitate: Learning Templating Effects in Hybrid Antimony and Bismuth Halides},

author = {J Blahusch and K S Jakob and J T Margraf and K Reuter and B V Lotsch},

url = {\<Go to ISI\>://WOS:001522359000001},

doi = {10.1021/acs.chemmater.5c00350},

issn = {0897-4756},

year  = {2025},

date = {2025-07-02},

journal = {Chemistry of Materials},

abstract = {Hybrid organic-inorganic (HOI) antimony and bismuth halides exhibit diverse structural features and have been studied intensely for their promising electronic and optical properties. There are well-explored structure-property relations for these materials. However, a thorough understanding of the synthesis routes and templating effects is lacking, turning their targeted synthesis into an open challenge. In this study, we assemble a literature data set of established HOI material candidates and train an explainable machine learning classification model to explore the templating effects in more detail. With a classification accuracy upward of 70%, our model is effective in predicting HOI structure types based on the reactants and points out several structural and electrostatic design features for the organic cation that influence the inorganic substructure most strongly. We further demonstrate the validity of our classifier on 9 newly synthesized members of this materials class and propose incremental learning routes to expand the model in future research.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Electron Spillover into Water Layers: A Quantum Leap in Understanding Capacitance Behavior},

author = {L Li and T Eggert and K Reuter and N G H\"{o}rmann},

url = {\<Go to ISI\>://WOS:001518032200001},

doi = {10.1021/jacs.5c04728},

issn = {0002-7863},

year  = {2025},

date = {2025-06-18},

journal = {Journal of the American Chemical Society},

volume = {147},

number = {26},

pages = {22778-22784},

abstract = {We investigate the electronic and molecular properties of the electrified Pt(111)-water interface using molecular dynamics simulations, leveraging electronic-structure-aware density-functional theory (DFT) and classical force field approaches. Electrification is induced by introducing excess electrons with homogeneously distributed, nonionic counter-charges, allowing for a targeted analysis of electronic and water density responses without interference from electrolyte ions. Our results reveal that, within the DFT framework, the Pt(111)-water interface deviates from the classical picture, where excess electronic charge remains localized at the metallic surface. Instead, approximately 30-40% of the electronic excess charge density penetrates into the interfacial water region-a behavior that is absent in vacuum conditions or when using classical force fields. This redistribution of charge provides a compelling explanation for long-standing discrepancies in the modeling of this interface, including the stabilization of partially charged interfacial species such as H+ and most importantly the severe underestimation-by an order of magnitude-of the interfacial capacitance in force-field-based methods. Our findings highlight the crucial role of electronic charge spillover in defining interfacial behavior which provides critical insights about the approximations in classical descriptions and for the development of more accurate computational models of electrochemical systems.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Role of the human-in-the-loop in emerging self-driving laboratories for heterogeneous catalysis},

author = {C Scheurer and K Reuter},

url = {https://doi.org/10.1038/s41929-024-01275-5},

doi = {10.1038/s41929-024-01275-5},

issn = {2520-1158},

year  = {2025},

date = {2025-01-01},

journal = {Nature Catalysis},

volume = {8},

number = {1},

pages = {13-19},

abstract = {Self-driving laboratories (SDLs) represent a cutting-edge convergence of machine learning with laboratory automation. SDLs operate in active learning loops, in which a machine learning algorithm plans experiments that are subsequently executed by increasingly automated (robotic) modules. Here we present our view on emerging SDLs for accelerated discovery and process optimization in heterogeneous catalysis. We argue against the paradigm of full automation and the goal of keeping the human out of the loop. Based on analysis of the involved workflows, we instead conclude that crucial advances will come from establishing fast proxy experiments and re-engineering existing apparatuses and measurement protocols. Industrially relevant use cases will also require humans to be kept in the loop for continuous decision-making. In turn, active learning algorithms will have to be advanced that can flexibly deal with corresponding adaptations of the design space and varying information content and noise in the acquired data.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Boon and Bane of Local Solid State Chemistry on the Performance of LSM-Based Solid Oxide Electrolysis Cells},

author = {H T\"{u}rk and X Q Tran and P K\"{o}nig and A Hammud and V Vibhu and F-P Schmidt and D Berger and S Selve and V Roddatis and D Abou-Ras and F Girgsdies and Y-T Chan and T G\"{o}tsch and H Ali and I C Vinke and L G J De Haart and M Lehmann and A Knop-Gericke and K Reuter and R-A Eichel and C Scheurer and T Lunkenbein},

url = {https://doi.org/10.1002/aenm.202405599},

doi = {https://doi.org/10.1002/aenm.202405599},

issn = {1614-6832},

year  = {2024},

date = {2024-12-31},

urldate = {2024-12-31},

journal = {Advanced Energy Materials},

volume = {n/a},

number = {n/a},

pages = {2405599},

abstract = {Abstract High-temperature solid oxide cells are highly efficient energy converters. However, their lifetime is limited by rapid deactivation. Little is known about the local, atomic scale transformation that drive this degradation. Here, reaction-induced changes are unraveled at the atomic scale of a solid oxide electrolysis cell (SOEC) operated for 550 h by combining high-resolution scanning transmission electron microscopy with first-principles and force-field-based atomistic simulations. We focus on the structural evolution of lanthanum strontium manganite (LSM)/yttria-stabilized zirconia (YSZ) regions and the corresponding solid?solid interface. It is found that the strong inter-diffusion of cations leads to the additional formation and growth of a multitude of localized structures such as a solid solution of La/Mn, nano-domains of secondary structures or antisite defects in the YSZ, as well as a mixed ion and electron conduction region in the LSM and complexion. These local structures can be likewise beneficial or detrimental to the performance, by either increasing the catalytically active area or by limiting the supply of reactants. The work provides unprecedented atomistic insights into the influence of local solid-state chemistry on the functioning of SOECs and deepens the understanding of the degradation mechanism in SOECs, paving the way towards nanoscopic rational interface design for more efficient and durable cells.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Deciphering the Capacitance of the Pt(111)/Water Interface: A Micro- to Mesoscopic Investigation by AIMD and Implicit Solvation},

author = {L Li and K Reuter and N G H\"{o}rmann},

url = {https://doi.org/10.1021/acselectrochem.4c00062},

doi = {10.1021/acselectrochem.4c00062},

year  = {2024},

date = {2024-10-25},

journal = {ACS Electrochemistry},

abstract = {We use ab initio molecular dynamics simulations based on density-functional theory to revisit the enigmatic capacitance peak of the electrified Pt(111)/water interface around the potential of zero charge. We demonstrate that counterbalancing the electronic excess charges with partially charged hydrogen atoms constitutes a computationally efficient approach to converged interfacial water structures. The thus enabled detailed analysis of the interfacial water response clarifies that the peak in the capacitance is predominantly due to structural reorientation, although its magnitude is significantly increased by strong internal electronic polarization, also known as charge transfer (CT). We find that CT is more complex than previously thought, resulting from the interplay between chemisorbed water and depolarization effects from the surrounding water. Finally, we demonstrate that quantitative agreement with the experimental peak can be achieved through inclusion of the interfacial response into an implicit solvent model for the extended part of the double layer. This suggests that such models can accurately reproduce screened interfacial fields as a function of potential, despite their notoriously small native capacitance.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Exploring mesoscopic mass transport effects on electrocatalytic selectivity},

author = {H H Heenen and H S Pillai and K Reuter and V J Bukas},

url = {https://doi.org/10.1038/s41929-024-01177-6},

doi = {10.1038/s41929-024-01177-6},

issn = {2520-1158},

year  = {2024},

date = {2024-07-01},

journal = {Nature Catalysis},

volume = {7},

number = {7},

pages = {847-854},

abstract = {Electrocatalytic selectivity is often discussed at the atomic level on the basis of the active site, while ignoring more subtle effects of mesoscopic mass transport. Here we show how transport controls selectivity through the exchange of surface-bound reaction intermediates between the electrode and bulk electrolyte. We argue that the arising kinetic competition changes with the catalyst’s surface area and can become relevant for technologically important reactions including, for example, different products during the electrochemical CO2 reduction on Cu-based catalysts. Combining microkinetic and transport modelling in a multi-scale approach, we specifically explore and quantify this effect for various showcase examples in the experimental literature. Despite its simplicity, our model correctly reproduces selectivity trends with respect to catalyst roughness on all meso-, micro- and atomic scales. The resulting insight provides an alternative or, at least, complementary explanation to changes in electrocatalytic selectivity that have otherwise been attributed to nano-structuring of active sites or electronic effects due to doping or alloying.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Linking Bulk and Surface Structures in Complex Mixed Oxides},

author = {L Masliuk and K Nam and M W Terban and Y Lee and P Kube and D Delgado and F Girgsdies and K Reuter and R Schl\"{o}gl and A Trunschke and C Scheurer and M Zobel and T Lunkenbein},

url = {https://doi.org/10.1021/acscatal.3c05230},

doi = {10.1021/acscatal.3c05230},

year  = {2024},

date = {2024-06-07},

journal = {ACS Catalysis},

volume = {14},

number = {11},

pages = {9018-9033},

abstract = {The interface between a solid catalyst and the reacting medium plays a crucial role in the function of the material in catalysis. In the present work, we show that the surface termination of isostructural molybdenum\textendashvanadium oxides is strongly linked to the real structure of the bulk. This conclusion is based on comparing (scanning) transmission electron microscopy images with pair distribution function (PDF) data obtained for (Mo,V)Ox and (Mo,V,Te,Nb)Ox. Distance-dependent analyses of the PDF results demonstrate that (Mo,V,Te,Nb)Ox exhibits stronger deviations from the averaged orthorhombic crystal structure than (Mo,V)Ox in the short and intermediate regimes. These deviations are explained by higher structural diversity, which is facilitated by the increased chemical complexity of the quinary oxide and in particular by the presence of Nb. This structural diversity is seemingly important to form intrinsic bulk-like surface terminations that are highly selective in alkane oxidation. More rigid (Mo,V)Ox is characterized by defective surfaces that are more active but less selective for the same reactions. In line with machine learning interatomic potential (MLIP) calculations, we highlight that the surface termination of (Mo,V,Te,Nb)Ox is characterized by a reconfiguration of the pentagonal building blocks, causing a preferential exposure of Nb sites. The presented results foster hypotheses that chemical complexity is superior for the performance of multifunctional catalysts. The underlying principle is not the presence of multiple chemically different surface centers but instead the ability of structural diversity to optimally align and distribute the elements at the surface and, thus, to shape the structural environment around the active sites. This study experimentally evidences the origin of the structure-directing impact of the real structure of the bulk on functional interfaces and encourages the development of efficient surface engineering strategies toward improved high-performance selective oxidation catalysts.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Metastable nickel\textendashoxygen species modulate rate oscillations during dry reforming of methane},

author = {L Sandoval-Diaz and D Cruz and M Vuijk and G Ducci and M H\"{a}vecker and W Jiang and M Plodinec and A Hammud and D Ivanov and T G\"{o}tsch and K Reuter and R Schl\"{o}gl and C Scheurer and A Knop-Gericke and T Lunkenbein},

url = {https://doi.org/10.1038/s41929-023-01090-4},

doi = {10.1038/s41929-023-01090-4},

issn = {2520-1158},

year  = {2024},

date = {2024-02-01},

journal = {Nature Catalysis},

volume = {7},

number = {2},

pages = {161-171},

abstract = {When a heterogeneous catalyst is active, it forms metastable structures that constantly transform into each other. These structures contribute differently to the catalytic function. Here we show the role of different metastable oxygen species on a Ni catalyst during dry reforming of methane by combining environmental scanning electron microscopy, near ambient pressure X-ray photoelectron spectroscopy, on-line product detection and computer vision. We highlight the critical role of dissociative CO2 adsorption in regulating the oxygen content of the catalyst and in CH4 activation. We also discover rate oscillations during dry reforming of methane resulting from the sequential transformation of metastable oxygen species that exhibit different catalytic properties: atomic surface oxygen, subsurface oxygen and bulk NiOx. The imaging approach allowed the localization of fluctuating surface regions that correlated directly with catalytic activity. The study highlights the importance of metastability and operando analytics in catalysis science and provides impetus towards the design of catalytic systems.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Ab Initio-Based Modeling of Thermodynamic Cyclic Voltammograms: A Benchmark Study on Ag(100) in Bromide Solutions},

author = {N Bergmann and N G H\"{o}rmann and K Reuter},

url = {https://doi.org/10.1021/acs.jctc.3c00957},

doi = {10.1021/acs.jctc.3c00957},

issn = {1549-9618},

year  = {2023},

date = {2023-12-01},

journal = {Journal of Chemical Theory and Computation},

volume = {19},

number = {23},

pages = {8815-8825},

abstract = {Experimental cyclic voltammograms (CVs) measured in the slow scan rate limit can be entirely described in terms of the thermodynamic equilibrium quantities of the electrified solid\textendashliquid interface. They correspondingly serve as an important benchmark for the quality of first-principles calculations of interfacial thermodynamics. Here, we investigate the partially drastic approximations made presently in computationally efficient calculations for the well-defined showcase of an Ag(100) model electrode in Br-containing electrolytes, where the nontrivial part of the CV stems from the electrosorption of Br ions. We specifically study the entanglement of common approximations in the treatment of solvation and field effects, as well as in the way macroscopic averages of the two key quantities, namely, the potential-dependent adsorbate coverage and electrosorption valency, are derived from the first-principles energetics. We demonstrate that the combination of energetics obtained within an implicit solvation model and a perturbative second order account of capacitive double layer effects with a constant-potential grand-canonical Monte Carlo sampling of the adsorbate layer provides an accurate description of the experimental CV. However, our analysis also shows that error cancellation at lower levels of theory may equally lead to good descriptions even though key underlying physics such as the disorder\textendashorder transition of the Br adlayer at increasing coverages is inadequately treated.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Converging Divergent Paths: Constant Charge vs. Constant Potential Energetics in Computational Electrochemistry},

author = {N G H\"{o}rmann and S D Beinlich and K Reuter},

url = {https://arxiv.org/abs/2312.00911},

doi = {https://doi.org/10.48550/arXiv.2312.00911},

year  = {2023},

date = {2023-12-01},

journal = {arXiv preprint arXiv:2312.00911},

abstract = {Using the example of a proton adsorption process, we analyze and compare two prominent modelling approaches in computational electrochemistry at metallic electrodes - electronically canonical, constant-charge and electronically grand-canonical, constant-potential calculations. We first confirm that both methodologies yield consistent results for the differential free energy change in the infinite cell size limit. This validation emphasizes that, fundamentally, both methods are equally valid and precise. In practice, the grand-canonical, constant-potential approach shows superior interpretability and size convergence as it aligns closer to experimental ensembles and exhibits smaller finite-size effects. On the other hand, constant-charge calculations exhibit greater resilience against discrepancies, such as deviations in interfacial capacitance and absolute potential alignment, as their results inherently only depend on the surface charge, and not on the modelled charge vs. potential relation. The present analysis thus offers valuable insights and guidance for selecting the most appropriate ensemble when addressing diverse electrochemical challenges.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Controlled Electrochemical Barrier Calculations without Potential Control},

author = {S D Beinlich and G Kastlunger and K Reuter and N G H\"{o}rmann},

url = {https://doi.org/10.1021/acs.jctc.3c00836},

doi = {10.1021/acs.jctc.3c00836},

issn = {1549-9618},

year  = {2023},

date = {2023-11-28},

journal = {Journal of Chemical Theory and Computation},

volume = {19},

number = {22},

pages = {8323-8331},

abstract = {The knowledge of electrochemical activation energies under applied potential conditions is a prerequisite for understanding catalytic activity at electrochemical interfaces. Here, we present a new set of methods that can compute electrochemical barriers with accuracy comparable to that of constant potential grand canonical approaches, without the explicit need for a potentiostat. Instead, we Legendre transform a set of constant charge, canonical reaction paths. Additional straightforward approximations offer the possibility to compute electrochemical barriers at a fraction of computational cost and complexity, and the analytical inclusion of geometric response highlights the importance of incorporating electronic as well as the geometric degrees of freedom when evaluating electrochemical barriers.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Trends of Pd3Au(111) Alloy Surface Segregation in Oxygen, Carbon, and Nitrogen Environments},

author = {O V Vinogradova and K Reuter and V J Bukas},

url = {https://doi.org/10.1021/acs.jpcc.3c05640},

doi = {10.1021/acs.jpcc.3c05640},

issn = {1932-7447},

year  = {2023},

date = {2023-11-16},

journal = {The Journal of Physical Chemistry C},

volume = {127},

number = {45},

pages = {22060-22066},

abstract = {Catalytic properties of alloys are largely determined by the specific chemical composition at the surface. Differences in composition between surface and bulk regions depend intricately on both the parent metals and the surrounding environment. While a nonreactive environment favors surface segregation of the more noble alloy component, a reactive environment such as oxygen is expected to draw the more active component to the surface. Using ab initio thermodynamics, we explore here the structure and composition of the Pd3Au(111) alloy surface in oxygen, carbon, and nitrogen containing environments with reference to, e.g., gas phase O2, CH4, and N2 reservoirs, respectively. An extensive and systematic search of the available phase-space shows the segregation profile in an oxygen atmosphere following the anticipated picture described above, with O preferentially staying at the surface. In contrast, carbon at low coverages burrows deeper into the alloy substrate without a significant effect on the segregation profile. A nitrogen environment induces an intermediate behavior to oxygen and carbon, where the nitrogen atoms first favor either surface or subsurface sites depending on the detailed metallic composition profile. Our results overall demonstrate the complex response that has to be expected for an active alloy surface during catalysis while assessing the level of detail that is required to be accounted for in corresponding reaction models.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Cavity formation at metal\textendashwater interfaces},

author = {T Eggert and N G H\"{o}rmann and K Reuter},

url = {https://doi.org/10.1063/5.0167406},

doi = {10.1063/5.0167406},

issn = {0021-9606},

year  = {2023},

date = {2023-11-15},

journal = {The Journal of Chemical Physics},

volume = {159},

number = {19},

pages = {194702},

abstract = {The free energy cost of forming a cavity in a solvent is a fundamental concept in rationalizing the solvation of molecules and ions. A detailed understanding of the factors governing cavity formation in bulk solutions has inter alia enabled the formulation of models that account for this contribution in coarse-grained implicit solvation methods. Here, we employ classical molecular dynamics simulations and multistate Bennett acceptance ratio free energy sampling to systematically study cavity formation at a wide range of metal\textendashwater interfaces. We demonstrate that the obtained size- and position-dependence of cavitation energies can be fully rationalized by a geometric Gibbs model, which considers that the creation of the metal\textendashcavity interface necessarily involves the removal of interfacial solvent. This so-called competitive adsorption effect introduces a substrate dependence to the interfacial cavity formation energy that is missed in existing bulk cavitation models. Using expressions from scaled particle theory, this substrate dependence is quantitatively reproduced by the Gibbs model through simple linear relations with the adsorption energy of a single water molecule. Besides providing a better general understanding of interfacial solvation, this paves the way for the derivation and efficient parametrization of more accurate interface-aware implicit solvation models needed for reliable high-throughput calculations toward improved electrocatalysts.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {First Step of the Oxygen Reduction Reaction on Au(111): A Computational Study of O2 Adsorption at the Electrified Metal/Water Interface},

author = {A M Dudzinski and E Diesen and H H Heenen and V J Bukas and K Reuter},

url = {https://doi.org/10.1021/acscatal.3c02129},

doi = {10.1021/acscatal.3c02129},

year  = {2023},

date = {2023-08-29},

journal = {ACS Catalysis},

volume = {13},

number = {18},

pages = {12074-12081},

abstract = {Local field effects at the electrical double layer change the energies of reaction intermediates in heterogeneous electrocatalysis. The resulting dependence on (absolute) electrode potential can be pivotal to a catalyst’s performance in acid or alkaline media. And yet, such local field effects are very difficult to describe theoretically and are often ignored. In this study, we focus on O2 adsorption as the first step of the oxygen reduction reaction (ORR) on Au(111). Different physical effects of the local field are elucidated and compared by systematically improving the model of the double layer: from an applied saw-tooth potential in vacuum to an implicit solvent model, and explicitly modeled water via ab initio molecular dynamics (AIMD). We find that all models predict a dominant dipole-field type interaction that significantly strengthens O2 binding at increasingly reducing conditions. However, only an atomically resolved solvent model such as provided by AIMD can properly capture the additional stabilization due to explicit H-bonding from the water network. This contribution comes with the formation of a peroxo-like surface species and a more dramatic field response around the ORR onset. Our results overall demonstrate the importance of including local electric field effects in models of the electrochemical interface, while assessing the level of detail that is required to be accounted for.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Interpreting Ultrafast Electron Transfer on Surfaces with a Converged First-Principles Newns-Anderson Chemisorption Function},

author = {S Ghan and E Diesen and C Kunkel and K Reuter and H Oberhofer},

url = {https://arxiv.org/abs/2303.11412},

doi = {https://doi.org/10.48550/arXiv.2303.11412},

year  = {2023},

date = {2023-03-20},

journal = {arXiv preprint arXiv:2303.11412},

abstract = {We study the electronic coupling between an adsorbate and a metal surface by calculating tunneling matrix elements Had directly from first principles. For this we employ a projection of the Kohn-Sham Hamiltonian upon a diabatic basis using a version of the popular Projection-Operator Diabatization approach. An appropriate integration of couplings over the Brillouin zone allows the first calculation of a size-convergent Newns-Anderson chemisorption function, a coupling-weighted density of states measuring the line broadening of an adsorbate frontier state upon adsorption. This broadening corresponds to the experimentally-observed lifetime of an electron in the state, which we confirm for core-excited Ar∗(2p−13/24s) atoms on a number of transition metal (TM) surfaces. Yet, beyond just lifetimes, the chemisorption function is highly interpretable and encodes rich information on orbital phase interactions on the surface. The model thus captures and elucidates key aspects of the electron transfer process. Finally, a decomposition into angular momentum components reveals the hitherto unresolved role of the hybridized d-character of the TM surface in the resonant electron transfer, and elucidates the coupling of the adsorbate to the surface bands over the entire energy scale.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Tackling Structural Complexity in Li2S-P2S5 Solid-State Electrolytes Using Machine Learning Potentials},

author = {C G Staacke and T Huss and J T Margraf and K Reuter and C Scheurer},

doi = {10.3390/nano12172950},

issn = {2079-4991},

year  = {2022},

date = {2022-08-26},

urldate = {2022-08-26},

journal = {Nanomaterials},

volume = {12},

number = {17},

abstract = {The lithium thiophosphate (LPS) material class provides promising candidates for solid-state electrolytes (SSEs) in lithium ion batteries due to high lithium ion conductivities, non-critical elements, and low material cost. LPS materials are characterized by complex thiophosphate microchemistry and structural disorder influencing the material performance. To overcome the length and time scale restrictions of ab initio calculations to industrially applicable LPS materials, we develop a near-universal machine-learning interatomic potential for the LPS material class. The trained Gaussian Approximation Potential (GAP) can likewise describe crystal and glassy materials and different P-S connectivities PmSn. We apply the GAP surrogate model to probe lithium ion conductivity and the influence of thiophosphate subunits on the latter. The materials studied are crystals (modifications of Li3PS4 and Li7P3S11), and glasses of the xLi2S\textendash(100 \textendash x)P2S5 type (x = 67, 70 and 75). The obtained material properties are well aligned with experimental findings and we underscore the role of anion dynamics on lithium ion conductivity in glassy LPS. The GAP surrogate approach allows for a variety of extensions and transferability to other SSEs.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Exploiting Nanoscale Complexion in LATP Solid-State Electrolyte via Interfacial Mg2+ Doping},

author = {S Stegmaier and K Reuter and C Scheurer},

url = {https://www.mdpi.com/2079-4991/12/17/2912},

issn = {2079-4991},

year  = {2022},

date = {2022-08-24},

journal = {Nanomaterials},

volume = {12},

number = {17},

pages = {2912},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Sr Surface Enrichment in Solid Oxide Cells - Approaching the Limits of EDX Analysis by Multivariate Statistical Analysis and Simulations},

author = {H T\"{u}rk and T G\"{o}tsch and F-P Schmidt and A Hammud and D Ivanov and L G J De Haart and I Vinke and R-A Eichel and R Schl\"{o}gl and K Reuter and A Knop-Gericke and T Lunkenbein and C Scheurer},

url = {https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cctc.202200300},

doi = {https://doi.org/10.1002/cctc.202200300},

issn = {1867-3880},

year  = {2022},

date = {2022-07-08},

journal = {ChemCatChem},

volume = {n/a},

number = {n/a},

abstract = {In solid oxide cells, Sr segregation has been correlated with degradation. Yet, the atomistic mechanism remains unknown. Here we begin to localize the origin of Sr surface nucleation by combining force field based simulations, energy dispersive X-ray spectroscopy (EDX) and multi-variate statistical analysis. We find increased ion mobility in the complexion between yttria-stabilized zirconia and strontium-doped lanthanum manganite. Furthermore, we developed a robust and automated routine to detect localized nucleation seeds of Sr at the complexion/vacuum interface. This hints at a mechanism originating at the complexion and requires in-depths studies at the atomistic level, where the developed routine can be beneficial for analysing large hyperspectral EDX datasets.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Selectivity Trends and Role of Adsorbate-Adsorbate Interactions in CO Hydrogenation on Rhodium Catalysts},

author = {M Deimel and H Prats and M Seibt and K Reuter and M Andersen},

url = {https://arxiv.org/abs/2203.15746},

doi = {https://doi.org/10.48550/arXiv.2203.15746},

year  = {2022},

date = {2022-03-29},

journal = {arXiv preprint arXiv:2203.15746},

abstract = {Predictive-quality computational modeling of heterogeneously catalyzed reactions has emerged as an important tool for the analysis and assessment of activity and activity trends. In contrast, more subtle selectivities and selectivity trends still pose a significant challenge to prevalent microkinetic modeling approaches that typically employ a mean-field approximation (MFA). Here, we focus on CO hydrogenation on Rh catalysts with the possible products methane, acetaldehyde, ethanol and water. This reaction has already been subject to a number of experimental and theoretical studies with conflicting views on the factors controlling activity and selectivity towards the more valuable higher oxygenates. Using accelerated first-principles kinetic Monte Carlo (KMC) simulations and explicitly and systematically accounting for adsorbate-adsorbate interactions through a cluster expansion approach, we model the reaction on the low-index Rh(111) and stepped Rh(211) surfaces. We find that the Rh(111) facet is selective towards methane, while the Rh(211) facet exhibits a similar selectivity towards methane and acetaldehyde. This is consistent with the experimental selectivity observed for larger, predominantly (111)-exposing Rh nanoparticles and resolves the discrepancy to earlier first-principles MFA microkinetic work that found the Rh(111) facet to be selective towards acetaldehyde. While the latter work tried to approximately account for lateral interactions through coverage-dependent rate expressions, our analysis demonstrates that this fails to sufficiently capture concomitant correlations among the adsorbed reaction intermediates that crucially determine the overall selectivity.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {CO2-Activation by size-selected tantalum cluster cations (Ta1\textendash16+): thermalization governing reaction selectivity},

author = {N Levin and J T Margraf and J Lengyel and K Reuter and M Tschurl and U Heiz},

url = {http://dx.doi.org/10.1039/D1CP04469A},

doi = {10.1039/D1CP04469A},

issn = {1463-9076},

year  = {2022},

date = {2022-01-06},

urldate = {2022-01-06},

journal = {Physical Chemistry Chemical Physics},

volume = {24},

number = {4},

pages = {2623-2629},

abstract = {The reactions of tantalum cluster cations of different sizes toward carbon dioxide are studied in an ion trap under multi-collisional conditions. For all sizes studied, consecutive reactions with several CO2 molecules are observed. This reveals two different pathways, namely oxide formation and the pickup of an entire molecule. Supported by calculations of the thermochemistry of TanO+ formation upon reaction with CO2, changes in the branching ratios at a particular cluster size are related to heat effects due to the vibrational heat capacity of the clusters and the exothermicity of the reaction.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Kernel Charge Equilibration: Efficient and Accurate Prediction of Molecular Dipole Moments with a Machine-Learning Enhanced Electron Density Model},

author = {C Staacke and S Wengert and C Kunkel and G Cs\'{a}nyi and K Reuter and J T Margraf},

doi = {10.26434/chemrxiv-2021-73w0p},

year  = {2021},

date = {2021-11-25},

journal = {ChemRxiv, Cambridge: Cambridge Open Engage},

abstract = {State-of-the-art machine learning (ML) interatomic potentials use local representations of atomic environments to ensure linear scaling and size-extensivity. This implies a neglect of long-range interactions, most prominently related to electrostatics. To overcome this limitation, we herein present a ML framework for predicting charge distributions and their interactions termed kernel Charge Equilibration (kQEq). This model is based on classical charge equilibration models like QEq, expanded with an environment dependent electronegativity. In contrast to previously reported neural network models with a similar concept, kQEq takes advantage of the linearity of both QEq and Kernel Ridge Regression to obtain a closed-form linear algebra expression for training the models. Furthermore, we avoid the ambiguity of charge partitioning schemes by using dipole moments as reference data. As a first application, we show that kQEq can be used to generate accurate and highly data-efficient models for molecular dipole moments.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {On the Role of Long-Range Electrostatics in Machine-Learned Interatomic Potentials for Complex Battery Materials},

author = {C G Staacke and H H Heenen and C Scheurer and G Cs\'{a}nyi and K Reuter and J T Margraf},

url = {https://doi.org/10.1021/acsaem.1c02363},

doi = {10.1021/acsaem.1c02363},

year  = {2021},

date = {2021-11-22},

journal = {ACS Applied Energy Materials},

volume = {4},

number = {11},

pages = {12562-12569},

abstract = {Modeling complex energy materials such as solid-state electrolytes (SSEs) realistically at the atomistic level strains the capabilities of state-of-the-art theoretical approaches. On one hand, the system sizes and simulation time scales required are prohibitive for first-principles methods such as the density functional theory. On the other hand, parameterizations for empirical potentials are often not available, and these potentials may ultimately lack the desired predictive accuracy. Fortunately, modern machine learning (ML) potentials are increasingly able to bridge this gap, promising first-principles accuracy at a much reduced computational cost. However, the local nature of these ML potentials typically means that long-range contributions arising, for example, from electrostatic interactions are neglected. Clearly, such interactions can be large in polar materials such as electrolytes, however. Herein, we investigate the effect that the locality assumption of ML potentials has on lithium mobility and defect formation energies in the SSE Li7P3S11. We find that neglecting long-range electrostatics is unproblematic for the description of lithium transport in the isotropic bulk. In contrast, (field-dependent) defect formation energies are only adequately captured by a hybrid potential combining ML and a physical model of electrostatic interactions. Broader implications for ML-based modeling of energy materials are discussed.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Static and dynamic water structures at interfaces: A case study with focus on Pt(111)},

author = {A C D L\'{o}pez and T Eggert and K Reuter and N G H\"{o}rmann},

url = {https://aip.scitation.org/doi/abs/10.1063/5.0067106},

doi = {10.1063/5.0067106},

year  = {2021},

date = {2021-11-18},

urldate = {2021-11-18},

journal = {The Journal of Chemical Physics},

volume = {155},

number = {19},

pages = {194702},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Unconventional direct synthesis of Ni3N/Ni with N-vacancies for efficient and stable hydrogen evolution},

author = {D Zhang and H Li and A Riaz and A Sharma and W Liang and Y Wang and H Chen and K Vora and D Yan and Z Su and A Tricoli and C Zhao and F J Beck and K Reuter and K Catchpole and S Karuturi},

url = {http://dx.doi.org/10.1039/D1EE02013G},

doi = {10.1039/D1EE02013G},

issn = {1754-5692},

year  = {2021},

date = {2021-10-26},

journal = {Energy \& Environmental Science},

volume = {15},

number = {1},

pages = {185-195},

abstract = {Transition metal nitrides are a fascinating class of catalyst materials due to their superior catalytic activity, low electrical resistance, good corrosion resistance and earth abundance; however, their conventional synthesis relies on high-temperature nitridation processes in hazardous environments. Here, we report a direct synthesis of Ni3N/Ni enriched with N-vacancies using one-step magnetron sputtering. The surface state of Ni3N(001) with 75% N-vacancies is hydrogen-terminated and exhibits four inequivalent Ni3-hollow sites. This leads to stronger H* binding compared to Ni(111), and is affirmed as the most stable surface termination under the electrochemical working conditions (pH ≈ 13.8 and E = −0.1 V) from the Pourbaix diagram. The Ni3N/Ni catalyst shows low crystallinity and good wettability and exhibits a low overpotential of 89 mV vs. RHE at 10 mA cm−2 in 1.0 M KOH with excellent stability over 3 days. This performance closely matches that of the Pt catalyst synthesized under the same conditions and surpasses that of other reported earth-abundant catalysts on planar substrates. The application of Ni3N/Ni as a cocatalyst on Si photocathodes produces an excellent ABPE of 9.3% and over 50 h stability. Moreover, its feasibility for practical application was confirmed with excellent performance on porous substrates and robustness at high operating currents in zero-gap alkaline electrolysis cells. Our work demonstrates a general approach for the feasible synthesis of other transition metal nitride catalysts for electrochemical and photoelectrochemical energy conversion applications.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Surface-Mediated Ring-Opening and Porphyrin Deconstruction via Conformational Distortion},

author = {F Bischoff and A Riss and G S Michelitsch and J Ducke and J V Barth and K Reuter and W Auw\"{a}rter},

url = {https://doi.org/10.1021/jacs.1c05348},

doi = {10.1021/jacs.1c05348},

issn = {0002-7863},

year  = {2021},

date = {2021-09-02},

urldate = {2021-09-02},

journal = {Journal of the American Chemical Society},

volume = {143},

number = {37},

pages = {15131-15138},

abstract = {The breakdown of macrocyclic compounds is of utmost importance in manifold biological and chemical processes, usually proceeding via oxygenation-induced ring-opening reactions. Here, we introduce a surface chemical route to selectively break a prototypical porphyrin species, cleaving off one pyrrole unit and affording a tripyrrin derivative. This pathway, operational in an ultrahigh vacuum environment at moderate temperature is enabled by a distinct molecular conformation achieved via the specific interaction between the porphyrin and its copper support. We provide an atomic-level characterization of the surface-anchored tripyrrin, its reaction intermediates, and byproducts by bond-resolved atomic force microscopy, unequivocally identifying the molecular skeletons. The ring-opening is rationalized by the distortion reducing the macrocycle’s stability. Our findings open a route to steer ring-opening reactions by conformational design and to study intriguing tetrapyrrole catabolite analogues on surfaces.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Complexions at the Electrolyte/Electrode Interface in Solid Oxide Cells},

author = {H T\"{u}rk and F-P Schmidt and T G\"{o}tsch and F Girgsdies and A Hammud and D Ivanov and I C Vinke and L G J De Haart and R-A Eichel and K Reuter and R Schl\"{o}gl and A Knop-Gericke and C Scheurer and T Lunkenbein},

url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/admi.202100967},

doi = {https://doi.org/10.1002/admi.202100967},

issn = {2196-7350},

year  = {2021},

date = {2021-08-21},

journal = {Advanced Materials Interfaces},

volume = {8},

number = {18},

pages = {2100967},

abstract = {Abstract Rapid deactivation presently limits a wide spread use of high-temperature solid oxide cells (SOCs) as otherwise highly efficient chemical energy converters. With deactivation triggered by the ongoing conversion reactions, an atomic-scale understanding of the active triple-phase boundary between electrolyte, electrode, and gas phase is essential to increase cell performance. Here, a multi-method approach is used comprising transmission electron microscopy and first-principles calculations and molecular simulations to untangle the atomic arrangement of the prototypical SOC interface between a lanthanum strontium manganite (LSM) anode and a yttria-stabilized zirconia (YSZ) electrolyte in the as-prepared state after sintering. An interlayer of self-limited width with partial amorphization and strong compositional gradient is identified, thus exhibiting the characteristics of a complexion that is stabilized by the confinement between two bulk phases. This offers a new perspective to understand the function of SOCs at the atomic scale. Moreover, it opens up a hitherto unrealized design space to tune the conversion efficiency.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{,

title = {Visualizing the Atomic Structure Between YSZ and LSM: An Interface Stabilized by Complexions?},

author = {T G\"{o}tsch and H Tuerk and F-P Schmidt and I Vinke and De L B Haart and R Schl\"{o}gl and K Reuter and R-A Eichel and A Knop-Gericke and C Scheurer},

issn = {1938-5862},

year  = {2021},

date = {2021-07-12},

urldate = {2021-07-12},

journal = {ECS Transactions},

volume = {103},

number = {1},

pages = {1331},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{,

title = {Subgroup Discovery Points to the Prominent Role of Charge Transfer in Breaking Nitrogen Scaling Relations at Single-Atom Catalysts on VS2},

author = {H Li and Y Liu and K Chen and J T Margraf and Y Li and K Reuter},

url = {https://doi.org/10.1021/acscatal.1c01324},

doi = {10.1021/acscatal.1c01324},

year  = {2021},

date = {2021-07-02},

journal = {ACS Catalysis},

volume = {11},

number = {13},

pages = {7906-7914},

abstract = {The electrochemical nitrogen reduction reaction (NRR) is a much sought-after low-energy alternative to Haber\textendashBosch ammonia synthesis. Single-atom catalysts (SACs) promise to break scaling relations between adsorption energies of key NRR reaction intermediates that severely limit the performance of extended catalysts. Here, we perform a computational screening study of transition metal (TM) SACs supported on vanadium disulfide (VS2) and indeed obtain strongly broken scaling relations. A data-driven analysis by means of outlier detection and subgroup discovery reveals that this breaking is restricted to early TMs, while detailed electronic structure analysis rationalizes it in terms of strong charge transfer to the underlying support. This charge transfer selectively weakens *N and *NH adsorption and leads to promising NRR descriptors for SACs formed of earlier TMs like Ta that would conventionally not be associated with nitrogen reduction.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{,

title = {Nano-Scale Complexions Facilitate Li Dendrite-Free Operation in LATP Solid-State Electrolyte},

author = {S Stegmaier and R Schierholz and I Povstugar and J Barthel and S P Rittmeyer and S Yu and S Wengert and S Rostami and H Kungl and K Reuter and R-A Eichel and C Scheurer},

url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/aenm.202100707},

doi = {https://doi.org/10.1002/aenm.202100707},

issn = {1614-6832},

year  = {2021},

date = {2021-05-28},

journal = {Advanced Energy Materials},

volume = {n/a},

number = {n/a},

pages = {2100707},

abstract = {Abstract Dendrite formation and growth remains a major obstacle toward high-performance all solid-state batteries using Li metal anodes. The ceramic Li(1+x)Al(x)Ti(2−x)(PO4)3 (LATP) solid-state electrolyte shows a higher than expected stability against electrochemical decomposition despite a bulk electronic conductivity that exceeds a recently postulated threshold for dendrite-free operation. Here, transmission electron microscopy, atom probe tomography, and first-principles based simulations are combined to establish atomistic structural models of glass-amorphous LATP grain boundaries. These models reveal a nanometer-thin complexion layer that encapsulates the crystalline grains. The distinct composition of this complexion constitutes a sizable electronic impedance. Rather than fulfilling macroscopic bulk measures of ionic and electronic conduction, LATP might thus gain the capability to suppress dendrite nucleation by sufficient local separation of charge carriers at the nanoscale.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{,

title = {Thermodynamic Cyclic Voltammograms: Peak Positions and Shapes},

author = {N G H\"{o}rmann and K Reuter},

issn = {0953-8984},

year  = {2021},

date = {2021-04-13},

urldate = {2021-04-13},

journal = {Journal of Physics: Condensed Matter},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{,

title = {True Nature of the Transition-Metal Carbide/Liquid Interface Determines Its Reactivity},

author = {C Griesser and H Li and E-M Wernig and D Winkler and Shakibi N Nia and T Mairegger and T G\"{o}tsch and T Schachinger and A Steiger-Thirsfeld and S Penner and D Wielend and D A Egger and C Scheurer and K Reuter and J Kunze-Liebh\"{a}user},

url = {https://pubs.acs.org/doi/abs/10.1021/acscatal.1c00415},

doi = {10.1021/acscatal.1c00415},

year  = {2021},

date = {2021-04-07},

urldate = {2021-04-07},

journal = {ACS Catalysis},

pages = {4920-4928},

abstract = {Compound materials, such as transition-metal (TM) carbides, are anticipated to be effective electrocatalysts for the carbon dioxide reduction reaction (CO2RR) to useful chemicals. This expectation is nurtured by density functional theory (DFT) predictions of a break of key adsorption energy scaling relations that limit CO2RR at parent TMs. Here, we evaluate these prospects for hexagonal Mo2C in aqueous electrolytes in a multimethod experiment and theory approach. We find that surface oxide formation completely suppresses the CO2 activation. The oxides are stable down to potentials as low as −1.9 V versus the standard hydrogen electrode, and solely the hydrogen evolution reaction (HER) is found to be active. This generally points to the absolute imperative of recognizing the true interface establishing under operando conditions in computational screening of catalyst materials. When protected from ambient air and used in nonaqueous electrolyte, Mo2C indeed shows CO2RR activity.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Pure non-local machine-learned density functional theory for electron correlation},

author = {J T Margraf and K Reuter},

url = {https://doi.org/10.1038/s41467-020-20471-y},

doi = {10.1038/s41467-020-20471-y},

issn = {2041-1723},

year  = {2021},

date = {2021-01-12},

urldate = {2021-01-12},

journal = {Nature Communications},

volume = {12},

number = {1},

pages = {344},

abstract = {Density-functional theory (DFT) is a rigorous and (in principle) exact framework for the description of the ground state properties of atoms, molecules and solids based on their electron density. While computationally efficient density-functional approximations (DFAs) have become essential tools in computational chemistry, their (semi-)local treatment of electron correlation has a number of well-known pathologies, e.g. related to electron self-interaction. Here, we present a type of machine-learning (ML) based DFA (termed Kernel Density Functional Approximation, KDFA) that is pure, non-local and transferable, and can be efficiently trained with fully quantitative reference methods. The functionals retain the mean-field computational cost of common DFAs and are shown to be applicable to non-covalent, ionic and covalent interactions, as well as across different system sizes. We demonstrate their remarkable possibilities by computing the free energy surface for the protonated water dimer at hitherto unfeasible gold-standard coupled cluster quality on a single commodity workstation.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{,

title = {Improved Projection-Operator Diabatization Schemes for the Calculation of Electronic Coupling Values},

author = {S Ghan and C Kunkel and K Reuter and H Oberhofer},

url = {https://doi.org/10.1021/acs.jctc.0c00887},

doi = {10.1021/acs.jctc.0c00887},

issn = {1549-9618},

year  = {2020},

date = {2020-11-10},

urldate = {2020-11-10},

journal = {Journal of Chemical Theory and Computation},

volume = {16},

number = {12},

pages = {7431-7443},

abstract = {We address a long-standing ambiguity in the DFT-based projection-operator diabatization method for charge transfer couplings in donor\textendashacceptor systems. It has long been known that the original method yields diabats which are not strictly fragment-localized due to mixing arising from basis-set orthogonalization. We demonstrate that this can contribute to a severe underestimation of coupling strengths and a spurious dependence on the choice of the basis set. As a remedy, we reformulate the method within a simple tight-binding model to generate diabats with increased localization, yielding a proper basis set convergence and improved performance for the general Hab11 benchmark set. Orthogonality of diabats is ensured either through symmetric L\"{o}wdin or asymmetric Gram-Schmid procedures, the latter of which offers to extend these improvements to asymmetric systems such as adsorbates on surfaces.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Electrosorption at metal surfaces from first principles},

author = {N G H\"{o}rmann and N Marzari and K Reuter},

url = {https://doi.org/10.1038/s41524-020-00394-4},

doi = {10.1038/s41524-020-00394-4},

issn = {2057-3960},

year  = {2020},

date = {2020-09-08},

urldate = {2020-09-08},

journal = {npj Computational Materials},

volume = {6},

number = {1},

pages = {136},

abstract = {Electrosorption of solvated species at metal electrodes is a most fundamental class of processes in interfacial electrochemistry. Here, we use its sensitive dependence on the electric double layer to assess the performance of ab initio thermodynamics approaches increasingly used for the first-principles description of electrocatalysis. We show analytically that computational hydrogen electrode calculations at zero net-charge can be understood as a first-order approximation to a fully grand canonical approach. Notably, higher-order terms in the applied potential caused by the charging of the double layer include contributions from adsorbate-induced changes in the work function and in the interfacial capacitance. These contributions are essential to yield prominent electrochemical phenomena such as non-Nernstian shifts of electrosorption peaks and non-integer electrosorption valencies. We illustrate this by calculating peak shifts for H on Pt electrodes and electrosorption valencies of halide ions on Ag electrodes, obtaining qualitative agreement with experimental data already when considering only second order terms. The results demonstrate the agreement between classical electrochemistry concepts and a first-principles fully grand canonical description of electrified interfaces and shed new light on the widespread computational hydrogen electrode approach.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{,

title = {Self-activation of copper electrodes during CO electro-oxidation in alkaline electrolyte},

author = {A Auer and M Andersen and E-M Wernig and N G H\"{o}rmann and N Buller and K Reuter and J Kunze-Liebh\"{a}user},

url = {https://doi.org/10.1038/s41929-020-00505-w},

doi = {10.1038/s41929-020-00505-w},

issn = {2520-1158},

year  = {2020},

date = {2020-09-07},

journal = {Nature Catalysis},

abstract = {The development of low-temperature fuel cells for clean energy production is an appealing alternative to fossil-fuel technologies. CO is a key intermediate in the electro-oxidation of energy carrying fuels and, due to its strong interaction with state-of-the-art Pt electrodes, it is known to act as a poison. Here we demonstrate the ability of Earth-abundant Cu to electro-oxidize CO efficiently in alkaline media, reaching high current densities of ≥0.35 mA cm−2 on single-crystal Cu(111) model catalysts. Strong and continuous surface structural changes are observed under reaction conditions. Supported by first-principles microkinetic modelling, we show that the concomitant presence of high-energy undercoordinated Cu structures at the surface is a prerequisite for the high activity. Similar CO-induced self-activation has been reported for gas\textendashsurface reactions at coinage metals, demonstrating the strong parallels between heterogeneous thermal catalysis and heterogeneous electrocatalysis.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{,

title = {Atomically dispersed asymmetric Cu-B pair on 2D carbon nitride synergistically boosts the conversion of CO into C-2 products},

author = {T W He and K Reuter and A J Du},

url = {\<Go to ISI\>://WOS:000505561500008},

doi = {10.1039/c9ta12090d},

issn = {2050-7488},

year  = {2019},

date = {2019-12-09},

journal = {Journal of Materials Chemistry A},

volume = {8},

number = {2},

pages = {599-606},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{,

title = {Ruthenium Oxide Nanosheets for Enhanced Oxygen Evolution Catalysis in Acidic Medium},

author = {S Laha and Y Lee and F Podjaski and D Weber and V Duppel and L M Schoop and F Pielnhofer and C Scheurer and K Muller and U Starke and K Reuter and B V Lotsch},

url = {\<Go to ISI\>://WOS:000465464500007},

doi = {10.1002/aenm.201803795},

issn = {1614-6832},

year  = {2019},

date = {2019-02-21},

journal = {Advanced Energy Materials},

volume = {9},

number = {15},

keywords = {},

pubstate = {published},

tppubtype = {article}

}