Effect of Different In2O3(111) Surface Terminations on CO2 Adsorption
Artikel i vetenskaplig tidskrift, 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

Lunds universitet

Minttu Maria Kauppinen

Chalmers, Fysik, Kemisk fysik

Margareta Wagner

Technische Universität Wien

Michele Riva

Technische Universität Wien

Giada Franceschi

Technische Universität Wien

Alvaro Posada Borbon

Chalmers, Fysik, Kemisk fysik

Lisa Rämisch

Lunds universitet

Sebastian Pfaff

Lunds universitet

Erik Rheinfrank

Technische Universität Wien

Alexander M. Imre

Technische Universität Wien

Alexei B. Preobrajenski

Max IV-laboratoriet

Stephan Appelfeller

Max IV-laboratoriet

Sara Blomberg

Institutionen för Kemiteknik

L. R. Merte

Malmö universitet

Johan Zetterberg

Lunds universitet

Ulrike Diebold

Technische Universität Wien

Henrik Grönbeck

Chalmers, Fysik, Kemisk fysik

Edvin Lundgren

Lunds universitet

ACS Applied Materials & Interfaces

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

Vol. 15 38 45367-45377

Adaptiv beräkningskatalys över tids- och längdskalor

Vetenskapsrådet (VR) (2020-05191), 2021-01-01 -- 2024-12-31.

Atomär design av katalysatorer

Knut och Alice Wallenbergs Stiftelse (KAW2015.0058), 2016-01-07 -- 2021-06-30.


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