Recent Developments in the Modelling of Heterogeneous Catalysts for CO2 Conversion to Chemicals
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comunitat-uji-handle2:10234/160292
comunitat-uji-handle3:10234/160293
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Title
Recent Developments in the Modelling of Heterogeneous Catalysts for CO2 Conversion to ChemicalsDate
2020-04-06Publisher
Wiley-VCH VerlagISSN
1867-3880; 1867-3899Bibliographic citation
N. Podrojková, V. Sans, A. Oriňak, R. Oriňaková,Recent Developments in the Modelling of Heterogeneous Catalysts for CO2 Conversion to Chemicals, ChemCatChem 2020, 12, 1802.Type
info:eu-repo/semantics/articleVersion
info:eu-repo/semantics/acceptedVersionSubject
Abstract
Density functional theory (DFT) of the CO2 behavior on the catalyst surface provides valuable insights about the C=O bond activation, information about adsorption and dissociation of CO2, understanding the elementary ... [+]
Density functional theory (DFT) of the CO2 behavior on the catalyst surface provides valuable insights about the C=O bond activation, information about adsorption and dissociation of CO2, understanding the elementary steps involved in the mechanism of the CO2 hydrogenation reaction. Nowadays, DFT computational studies for the catalytic hydrogenation of CO2 are becoming very popular. Therefore, this article is focused on a comprehensive review of the DFT studies in thermocatalytic hydrogenation of CO2 at the gas‐surface interface and discusses three aspects: 1) processes taking place on the surfaces and facets of transition metal heterogeneous catalysts, 2) adsorption of CO2 on surfaces of different transition metals; 3) current understanding of reaction mechanisms taking place on the catalytic surface for the production of different compounds. A detailed schematic overview of the possible CO2 hydrogenation mechanisms and DFT simulations presented here will enhance the current understanding of the CO2 catalytic hydrogenation. [-]
Description
"This is the peer reviewed version of the following article: Recent Developments in the Modelling of Heterogeneous Catalysts for CO2 Conversion to Chemicals, which has been published in final form at https://doi.org ... [+]
"This is the peer reviewed version of the following article: Recent Developments in the Modelling of Heterogeneous Catalysts for CO2 Conversion to Chemicals, which has been published in final form at https://doi.org/10.1002/cctc.201901879. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions. [-]
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ChemCatChem, 2020, vol. 12, no 7Investigation project
Scientific Grant Agency of the Ministry of Education, Science, Research, and Sport of the Slovak Republic. Grant Number: 1/0074/17; Generalitat Valenciana. Grant Number: CIDEGENT/2018/036Rights
Copyright © John Wiley & Sons, Inc.
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info:eu-repo/semantics/openAccess
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