Effect of Different In2O3(111) Surface Terminations on CO2 Adsorption
Journal article, 2023

In2O3-based catalysts have shown high activity and selectivity for CO2 hydrogenation to methanol; however, the origin of the high performance of In2O3 is still unclear. To elucidate the initial steps of CO2 hydrogenation over In2O3, we have combined X-ray photoelectron spectroscopy and density functional theory calculations to study the adsorption of CO2 on the In2O3(111) crystalline surface with different terminations, namely, the stoichiometric, reduced, and hydroxylated surface. The combined approach confirms that the reduction of the surface results in the formation of In adatoms and that water dissociates on the surface at room temperature. A comparison of the experimental spectra and the computed core-level shifts (using methanol and formic acid as benchmark molecules) suggests that CO2 adsorbs as a carbonate on all three surface terminations. We find that the adsorption of CO2 is hindered by hydroxyl groups on the hydroxylated surface.

indium oxide

density functional theory

core-level shifts

methanol synthesis

heterogeneous catalysis

X-ray photoelectron spectroscopy

CO2 adsorption


Sabrina M. Gericke

Lund University

Minttu Maria Kauppinen

Chalmers, Physics, Chemical Physics

Margareta Wagner

Vienna University of Technology

Michele Riva

Vienna University of Technology

Giada Franceschi

Vienna University of Technology

Alvaro Posada Borbon

Chalmers, Physics, Chemical Physics

Lisa Rämisch

Lund University

Sebastian Pfaff

Lund University

Erik Rheinfrank

Vienna University of Technology

Alexander M. Imre

Vienna University of Technology

Alexei B. Preobrajenski

MAX IV Laboratory

Stephan Appelfeller

MAX IV Laboratory

Sara Blomberg

Institutionen för Kemiteknik

L. R. Merte

Malmö university

Johan Zetterberg

Lund University

Ulrike Diebold

Vienna University of Technology

Henrik Grönbeck

Chalmers, Physics, Chemical Physics

Edvin Lundgren

Lund University

ACS Applied Materials & Interfaces

1944-8244 (ISSN) 1944-8252 (eISSN)

Vol. 15 38 45367-45377

Adaptive multiscale modeling in heterogeneous catalysis

Swedish Research Council (VR) (2020-05191), 2021-01-01 -- 2024-12-31.

Atomistic Design of Catalysts

Knut and Alice Wallenberg Foundation (KAW2015.0058), 2016-01-07 -- 2021-06-30.

Subject Categories

Physical Chemistry

Theoretical Chemistry





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