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

 

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)

Field Effects at Protruding Defect Sites in Electrocatalysis at Metal Electrodes?

Field Effects at Protruding Defect Sites in Electrocatalysis at Metal Electrodes?

S. D. Beinlich, N. G. Hörmann, and K. Reuter
ACS Catal., 12, 6143 (2022)

A Model-Free Sparse Approximation Approach to Robust Formal Reaction Kinetics 

A Model-Free Sparse Approximation Approach to Robust Formal Reaction Kinetics
 

F. Felsen, K. Reuter und C. Scheurer
Chem. Eng. J. 433, 134121 (2022).

Theory Department News

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.
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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. How surfactants arrange themselves at the interface of water with air is an intriguing question that has fascinated scientist for centuries, going back to Benjamin Franklin who noted the calming effect of cooking oil on the surface of water, and Agnes Pockels who did some of the first systematic experiments on the subject in the late 19th century. The question of the arrangement of surfactant molecules at the water-air interface is not easy to answer since a close look at the very skin of liquid water requires methods that hone in on the outer layers of water, where surfactant molecules are located in a layer with a thickness of only a few billionths of a meter. more

Discovery to lower CO<sub>2</sub> Emissions in the Industrial Sector by using Green Synthesis<br /> 

Achieving a net zero greenhouse gas balance is a major challenge facing the chemical industry. The goal can be met by reducing the energy demand of chemical processes and the sustainable use of raw materials. Researchers of the Fritz-Haber-Institute have shown that the valuable intermediates propylene and propylene oxide can be formed directly by oxidation of propane in the gas phase over nonspecific interfaces, such as sea sand, without producing significant amounts of CO2.
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When machines just get it right: <br />Atomic-scale insights into defect-free growth of graphene

High-level synchrotron experiments confirm the sub-atomic precision of a machine-learning based prediction for the adsorption height of graphene at liquid metal catalysts. With such reliability, the AI-approach constitutes a powerful new tool to study the growth process of this much aspired material even under most extreme conditions.
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