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

Gericke, Sabrina M. LU ; Kauppinen, Minttu M. ; Wagner, Margareta ; Riva, Michele ; Franceschi, Giada ; Posada-Borbón, Alvaro ; Rämisch, Lisa LU ; Pfaff, Sebastian LU ; Rheinfrank, Erik and Imre, Alexander M. , et al. (2023) In ACS Applied Materials and Interfaces 15(38). p.45367-45377
Abstract

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... (More)

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.

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organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
CO adsorption, core-level shifts, density functional theory, heterogeneous catalysis, indium oxide, methanol synthesis, X-ray photoelectron spectroscopy
in
ACS Applied Materials and Interfaces
volume
15
issue
38
pages
11 pages
publisher
The American Chemical Society (ACS)
external identifiers
  • pmid:37704018
  • scopus:85172712712
ISSN
1944-8244
DOI
10.1021/acsami.3c07166
language
English
LU publication?
yes
id
d4c0f8bf-2f67-42ec-94e8-bba1a7d48448
date added to LUP
2023-12-06 09:19:09
date last changed
2024-04-19 03:50:46
@article{d4c0f8bf-2f67-42ec-94e8-bba1a7d48448,
  abstract     = {{<p>In<sub>2</sub>O<sub>3</sub>-based catalysts have shown high activity and selectivity for CO<sub>2</sub> hydrogenation to methanol; however, the origin of the high performance of In<sub>2</sub>O<sub>3</sub> is still unclear. To elucidate the initial steps of CO<sub>2</sub> hydrogenation over In<sub>2</sub>O<sub>3</sub>, we have combined X-ray photoelectron spectroscopy and density functional theory calculations to study the adsorption of CO<sub>2</sub> on the In<sub>2</sub>O<sub>3</sub>(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 CO<sub>2</sub> adsorbs as a carbonate on all three surface terminations. We find that the adsorption of CO<sub>2</sub> is hindered by hydroxyl groups on the hydroxylated surface.</p>}},
  author       = {{Gericke, Sabrina M. and Kauppinen, Minttu M. and Wagner, Margareta and Riva, Michele and Franceschi, Giada and Posada-Borbón, Alvaro and Rämisch, Lisa and Pfaff, Sebastian and Rheinfrank, Erik and Imre, Alexander M. and Preobrajenski, Alexei B. and Appelfeller, Stephan and Blomberg, Sara and Merte, Lindsay R. and Zetterberg, Johan and Diebold, Ulrike and Grönbeck, Henrik and Lundgren, Edvin}},
  issn         = {{1944-8244}},
  keywords     = {{CO adsorption; core-level shifts; density functional theory; heterogeneous catalysis; indium oxide; methanol synthesis; X-ray photoelectron spectroscopy}},
  language     = {{eng}},
  month        = {{09}},
  number       = {{38}},
  pages        = {{45367--45377}},
  publisher    = {{The American Chemical Society (ACS)}},
  series       = {{ACS Applied Materials and Interfaces}},
  title        = {{Effect of Different In<sub>2</sub>O<sub>3</sub>(111) Surface Terminations on CO<sub>2</sub> Adsorption}},
  url          = {{http://dx.doi.org/10.1021/acsami.3c07166}},
  doi          = {{10.1021/acsami.3c07166}},
  volume       = {{15}},
  year         = {{2023}},
}