Effect of Different In2 O3 (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
Författare
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 45367-45377Adaptiv 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.
Ämneskategorier
Fysikalisk kemi
Teoretisk kemi
DOI
10.1021/acsami.3c07166
PubMed
37704018