ACS Catalysis, volume 13, issue 3, pages 1875-1892
The Promoting Role of Ni on In2O3 for CO2 Hydrogenation to Methanol
Publication type: Journal Article
Publication date: 2023-01-18
Journal:
ACS Catalysis
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor: 12.9
ISSN: 21555435, 21555435
General Chemistry
Catalysis
Abstract
Ni-promoted indium oxide (In2O3) is a promising catalyst for the selective hydrogenation of CO2 to CH3OH, but the nature of the active Ni sites remains unknown. By employing density functional theory and microkinetic modeling, we elucidate the promoting role of Ni in In2O3-catalyzed CO2 hydrogenation. Three representative models have been investigated: (i) a single Ni atom doped in the In2O3(111) surface, (ii) a Ni atom adsorbed on In2O3(111), and (iii) a small cluster of eight Ni atoms adsorbed on In2O3(111). Genetic algorithms (GAs) are used to identify the optimum structure of the Ni8 clusters on the In2O3 surface. Compared to the pristine In2O3(111) surface, the Ni8-cluster model offers a lower overall barrier to oxygen vacancy formation, whereas, on both single-atom models, higher overall barriers are found. Microkinetic simulations reveal that only the supported Ni8 cluster can lead to high methanol selectivity, whereas single Ni atoms either doped in or adsorbed on the In2O3 surface mainly catalyze CO formation. Hydride species obtained by facile H2 dissociation on the Ni8 cluster are involved in the hydrogenation of adsorbed CO2 to formate intermediates and methanol. At higher temperatures, the decreasing hydride coverage shifts the selectivity to CO. On the Ni8-cluster model, the formation of methane is inhibited by high barriers associated with either direct or H-assisted CO activation. A comparison with a smaller Ni6 cluster also obtained with GAs exhibits similar barriers for key rate-limiting steps for the formation of CO, CH4, and CH3OH. Further microkinetic simulations show that this model also has appreciable selectivity to methanol at low temperatures. The formation of CO over single Ni atoms either doped in or adsorbed on the In2O3 surface takes place via a redox pathway involving the formation of oxygen vacancies and direct CO2 dissociation.
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- We do not take into account publications without a DOI.
- Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
- Statistics recalculated weekly.
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Cannizzaro F., Hensen E. J. M., Filot I. A. W. The Promoting Role of Ni on In2O3 for CO2 Hydrogenation to Methanol // ACS Catalysis. 2023. Vol. 13. No. 3. pp. 1875-1892.
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Cannizzaro F., Hensen E. J. M., Filot I. A. W. The Promoting Role of Ni on In2O3 for CO2 Hydrogenation to Methanol // ACS Catalysis. 2023. Vol. 13. No. 3. pp. 1875-1892.
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TY - JOUR
DO - 10.1021/acscatal.2c04872
UR - https://doi.org/10.1021/acscatal.2c04872
TI - The Promoting Role of Ni on In2O3 for CO2 Hydrogenation to Methanol
T2 - ACS Catalysis
AU - Cannizzaro, Francesco
AU - Hensen, Emiel J. M.
AU - Filot, Ivo A W
PY - 2023
DA - 2023/01/18 00:00:00
PB - American Chemical Society (ACS)
SP - 1875-1892
IS - 3
VL - 13
SN - 2155-5435
SN - 2155-5435
ER -
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@article{2023_Cannizzaro,
author = {Francesco Cannizzaro and Emiel J. M. Hensen and Ivo A W Filot},
title = {The Promoting Role of Ni on In2O3 for CO2 Hydrogenation to Methanol},
journal = {ACS Catalysis},
year = {2023},
volume = {13},
publisher = {American Chemical Society (ACS)},
month = {jan},
url = {https://doi.org/10.1021/acscatal.2c04872},
number = {3},
pages = {1875--1892},
doi = {10.1021/acscatal.2c04872}
}
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Cannizzaro, Francesco, et al. “The Promoting Role of Ni on In2O3 for CO2 Hydrogenation to Methanol.” ACS Catalysis, vol. 13, no. 3, Jan. 2023, pp. 1875-1892. https://doi.org/10.1021/acscatal.2c04872.
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