FHI Theory

Theory Department

The research in the Theory Department focuses on a quantitative modeling of materials properties and functions, and in particular on processes in working catalysts and energy conversion devices. For this we advance and employ predictive-quality multiscale models, advanced data science techniques and machine learning, thereby straddling the frontiers of physics, chemistry, computing sciences, as well as materials science and engineering.


Recent publications

 

First Step of the Oxygen Reduction Reaction on Au(111): A Compu- tational Study of O2 Adsorption at the Electrified Metal/Water Interface

First Step of the Oxygen Reduction Reaction on Au(111): A Compu- tational Study of O2 Adsorption at the Electrified Metal/Water Interface

A.M. Dudzinski, E. Diesen, H.H. Heenen, V.J. Bukas, and K. Reuter
ACS Catal. 13, 12074 (2023)

Physics-inspired machine learning of localized intensive properties

Physics-inspired machine learning of localized intensive properties

K. Chen, C. Kunkel, B. Cheng, K. Reuter, and J.T. Margraf
Chem. Sci. 14, 4913 (2023)

Machine-learning driven global optimization of surface adsorbate geometries

Machine-learning driven global optimization of surface adsorbate geometries

H. Jung, L. Sauerland, S. Stocker, K. Reuter, and J.T. Margraf
npj Comp. Mater. 9, 114 (2023)

Electroreduction of CO2 in a Non-aqueous Electrolyte ─ The Generic Role of Acetonitrile

Electroreduction of CO2 in a Non-aqueous Electrolyte ─ The Generic Role of Acetonitrile

T. Mairegger et al.
ACS Catal. 13, 5780 (2023)

Ångstrom-Depth Resolution with Chemical Specificity at the Liquid-Vapor Interface

Ångstrom-Depth Resolution with Chemical Specificity at the Liquid-Vapor Interface

R. Dupuy et al.,
Phys. Rev. Lett. 130, 156901 (2023)

Exploring catalytic reaction networks with machine learning

Exploring catalytic reaction networks with machine learning

J.T. Margraf, H. Jung, C. Scheurer, and K. Reuter
Nature Catal. (accepted)

Graphene at Liquid Copper Catalysts: Atomic-Scale Agreement of Experimental and First-Principles Adsorption Height

Graphene at Liquid Copper Catalysts: Atomic-Scale Agreement of Experimental and First-Principles Adsorption Height

H. Gao et al.
Adv. Sci. (2022)

Human- and machine-centred designs of molecules and materials for sustainability and decarbonization

Human- and machine-centred designs of molecules and materials for sustainability and decarbonization

J. Peng et al.
Nature Rev. Mat. (2022)

Ab Initio Thermodynamic Stability of Carbide Catalysts under Electrochemical Conditions

Ab Initio Thermodynamic Stability of Carbide Catalysts under Electrochemical Conditions

H. Li and K. Reuter
ACS Catal. 12, 10506 (2022)

Predicting Binding Motifs of Complex Adsorbates using Machine Learning with a Physics-Inspired Graph Representation

Predicting Binding Motifs of Complex Adsorbates using Machine Learning with a Physics-Inspired Graph Representation

W. Xu, M. Andersen, and K. Reuter
Nature Comp. Sci. 2, 443 (2022). 

Selectivity Trends and Role of Adsorbate–Adsorbate Interactions in CO Hydrogenation on Rhodium Catalysts

Selectivity Trends and Role of Adsorbate–Adsorbate Interactions in CO Hydrogenation on Rhodium Catalysts

M. Deimel, H. Prats, M. Seibt, K. Reuter, and M. Andersen
ACS Catal. 12, 7907 (2022)

Theory Department News

Karsten Reuter receives prestigious honors as TUM Distinguished Affiliated Professor and ELLIS Fellow

The Fritz-Haber-Institut is proud to announce that its Director of the Theory Department, Prof. Karsten Reuter, has received two remarkable and prestigious honors. Prof. Reuter has been named a "TUM Distinguished Affiliated Professor" by the Technical University of Munich (TUM) and has also been recognized as an "ELLIS Fellow" by the European Laboratory for Learning and Intelligent Systems (ELLIS). more

New Alexander von Humboldt Research Fellow Joins Institute's Theory Department

Dr. Patricia Poths joins the Theory Department more

Girls´ Day 2023 at FHI

On 27.04. it was once again time for the girls' day. The colleagues at the Fritz Haber Institute had the pleasure to invite 30 interested girls to a day full of experiments, technology and questions and to introduce different professions in a research institution dealing with areas at the interface of chemistry and physics.
  more

Ångstrom-Depth Resolution with Chemical Specificity at the Liquid-Vapor Interface

Surfactants play an important role in every day life, for instance as major components in soaps. Since they feature hydrophilic and hydrophobic parts in their structure, they accumulate at water interfaces with air and can there influence the rate of evaporation of the solution or the efficiency with which gas molecules are taken up by the solution, a process that is for instance important for the incorporation of carbon dioxide into the oceans. more

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