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

 

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).

Implicit Solvation Methods for Catalysis at Electrified Interfaces

Implicit Solvation Methods for Catalysis at Electrified Interfaces

S. Ringe, N. G. Hörmann, H. Oberhofer, and K.  Reuter
Chem. Rev. (in press)

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

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

H. Li, Y. Liu, K. Chen, J. T. Margraf, Y. Li, and K. Reuter
ACS Catal. 11, 7906 (2021)

Nano-Scale Complexions Facilitate Li Dendrite-Free Operation in LATP Solid-State Electrolyte

Nano-Scale Complexions Facilitate Li Dendrite-Free Operation in LATP Solid-State Electrolyte

S. Stegmaier, R. Schierholz, I. Povstugar, J. Barthel, S.P. Rittmeyer, S. Yu, S. Wengert, S. Rostami, H. Kungl, K. Reuter, R.-A. Eichel, and C. Scheurer
Adv. Eng. Mater. 11, 2100707 (2021)

Active discovery of organic semiconductors

Active discovery of organic semiconductors

C. Kunkel, J. T. Margraf, K. Chen, H. Oberhofer, and K. Reuter
Nature Commun. 12, 2422 (2021)

True nature of the transition-metal carbide/liquid interface determines its reactivity

True nature of the transition-metal carbide/liquid interface determines its reactivity

C. Griesser, H. Li, E. M. Wernig, D. Winkler, N. Shakibi Nia, T. Mairegger, T. Götsch, T. Schachinger, A. Steiger-Thirsfeld, S. Penner, D. Wielend, D. Egger, C. Scheurer, K. Reuter, and J. Kunze-Liebhäuser
ACS Catal. 11, 4920 (2021)

Theory Department News

New Podcast about Green Hydrogen

Is hydrogen the "champagne" of renewable energies? FHI Director Prof. Dr. Robert Schlögl discussed this question with Prof. Dr. Franziska Holz (German Institute for Economic Research) and Dr. Steffi Hlawenka (Helmholtz-Zentrum Berlin). The new episode of the podcast "Berlin Research - Forschung in Berlin", hosted by science journalist Thomas Prinzler, was released today. more

Long Night of Science at 2nd July 2022

The Fritz Haber Institute is preparing for the Long Night of the Sciences on 2 July. Planned are participatory projects by the departments and workshops, a chemistry experiment show, a panel discussion on the topic of "No energy transition without hydrogen" and two historical district tours under the motto "Wrong or right: facts about the Dahlem Nobel Prize winners". more

Institute-wide Poster Session

In the last week of April, the whole Fritz-Haber-Institut came together for the first live poster session since the start of the pandemic to discuss the research undertaken during the last few years. We spoke to five researchers about their posters. more

Robert Strothmann receives Kekulé scholarship<br /> 

The PhD candidate in the Theory Department will receive a fellowship from the Chemistry Industry Fund starting April 1, 2022. With the help of machine learning, he will try to predict new molecules and optimize molecular design. more

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