Effect of Different In2O3(111) Surface Terminations on CO2 Adsorption

• DOI: 10.1021/acsami.3c07166
• Publication Date: 2023-09-13T23:02:33Z
• Authors: Sabrina M. Gericke; Minttu M. Kauppinen; Margareta Wagner; Michele Riva; Giada Franceschi; Alvaro Posada-Borbón; Lisa Rämisch; Sebastian Pfaff; Erik Rheinfrank; Alexander M. Imre; Alexei B. Preobra...; Stephan Appelfeller; Sara Blomberg; Lindsay R. Merte; Johan Zetterberg; Ulrike Diebold; Henrik Grönbeck; Edvin Lundgren
• Keywords: core-level shifts; methanol synthesis; Chemical Physics (physics.chem-ph); X-ray photoelectron spectroscopy; Condensed Matter - Materials Science; Other Physics Topics; Materials Science (cond-mat.mtrl-sci); FOS: Physical sciences; Annan fysik; 540; 530; heterogeneous catalysis; Physics - Chemical Physics; indium oxide; CO2 adsorption; density functional theory

In$_2$O$_3$-based catalysts have shown high activity and selectivity for CO$_2$ hydrogenation to methanol, however the origin of performance In$_2$O$_3$ is still unclear. To elucidate initial steps over In$_2$O$_3$, we combined X-ray Photoelectron Spectroscopy (XPS) Density Functional Theory (DFT) calculations study adsorption on In$_2$O$_3$(111) crystalline surface with different terminations, namely stoichiometric, reduced, hydroxylated surface, respectively. The approach confirms that reduction results in formation In ad-atoms water dissociates at room temperature. A comparison experimental spectra computed core-level-shifts (using methanol formic acid as benchmark molecules) suggests adsorbs a carbonate all terminations. We find hindered by hydroxyl groups surface.