Regensburg 2022 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 52: Poster Wednesday: Adsorption and Catalysis 2

O 52.10: Poster

Mittwoch, 7. September 2022, 18:00–20:00, P4

Calculation of XPS Core-Level Fingerprints of Intermediates in Methanol Synthesis on Cu Surfaces — •Mattis Gossler, Azad Kirsan, and Bernd Meyer — Interdisciplinary Center for Molecular Materials and Computer Chemistry Center, FAU Erlangen-Nürnberg, Germany

Cu/ZnO/Al₂O₃ is used as a highly efficient catalyst in industry for the synthesis of methanol from syn gas, i.e. H₂, CO and CO₂. Despite intensive research efforts over the past decades, the precise reaction pathway and the relevant intermediates in the synthesis process are still under debate. New insights can be provided by recently performed ambient pressure x-ray photoelectron spectroscopy (AP-XPS) measurements on ZnO-supported Cu clusters with well-defined crystal terminations [1]. In order to assist the interpretation of the measured AP-XP spectra, we determined the C-1s and O-1s core level shifts for a series of intermediates in the methanol synthesis process on a variety of Cu surfaces using DFT calculations. First, a careful search for the most stable structure of all intermediates on each surface was performed. Core-level shifts were then calculated by an ΔSCF approach after removing a core electron. This fingerprint data allows us to identify the most relevant intermediates present in the AP-XPS experiments and to assess the importance of different Cu surfaces for the overall reactivity.

[1] R. Gleissner, H. Noei, S. Chung, G.D.L. Semione, E.E. Beck,
A.-C. Dippel, O. Gutowski, G. Gizer, V. Vonk, A. Stierle, J. Phys.
Chem. C 125 (2021) 23561–23569