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Recent Developments in the Modelling of Heterogeneous Catalysts for CO2 Conversion to Chemicals
dc.contributor.author | Podrojková, Natália | |
dc.contributor.author | Sans, Victor | |
dc.contributor.author | Orinak, Andrej | |
dc.contributor.author | Oriňaková, Renata | |
dc.date.accessioned | 2020-10-19T05:52:04Z | |
dc.date.available | 2020-10-19T05:52:04Z | |
dc.date.issued | 2020-04-06 | |
dc.identifier.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. | ca_CA |
dc.identifier.issn | 1867-3880 | |
dc.identifier.issn | 1867-3899 | |
dc.identifier.uri | http://hdl.handle.net/10234/189985 | |
dc.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/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. | |
dc.description.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 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. | ca_CA |
dc.format.extent | 24 p. | ca_CA |
dc.format.mimetype | application/pdf | ca_CA |
dc.language.iso | eng | ca_CA |
dc.publisher | Wiley-VCH Verlag | ca_CA |
dc.relation.isPartOf | ChemCatChem, 2020, vol. 12, no 7 | ca_CA |
dc.rights | Copyright © John Wiley & Sons, Inc. | ca_CA |
dc.rights.uri | http://rightsstatements.org/vocab/InC/1.0/ | * |
dc.subject | CO2 | ca_CA |
dc.subject | DFT | ca_CA |
dc.subject | heterogeneous catalysis | ca_CA |
dc.subject | hydrogenation | ca_CA |
dc.subject | transition metals | ca_CA |
dc.title | Recent Developments in the Modelling of Heterogeneous Catalysts for CO2 Conversion to Chemicals | ca_CA |
dc.type | info:eu-repo/semantics/article | ca_CA |
dc.identifier.doi | https://doi.org/10.1002/cctc.201901879 | |
dc.relation.projectID | 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/2018/036 | ca_CA |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | ca_CA |
dc.relation.publisherVersion | https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/cctc.201901879 | ca_CA |
dc.date.embargoEndDate | 2021-04-06 | |
dc.type.version | info:eu-repo/semantics/acceptedVersion | ca_CA |
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