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Study on the Adsorption and Activation Behaviours of Carbon Dioxide over Copper Cluster (Cu4) and Alumina-Supported Copper Catalyst (Cu4/Al2O3) by means of Density Functional Theory

Journal of chemistry, 2019, Vol.2019, p.1-10 [Peer Reviewed Journal]

Copyright © 2019 Nguyen Thi Thu Ha et al. ;Copyright © 2019 Nguyen Thi Thu Ha et al. This is an open access article distributed under the Creative Commons Attribution License (the “License”), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License. http://creativecommons.org/licenses/by/4.0 ;ISSN: 2090-9063 ;EISSN: 2090-9071 ;DOI: 10.1155/2019/4341056

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Title:
Study on the Adsorption and Activation Behaviours of Carbon Dioxide over Copper Cluster (Cu4) and Alumina-Supported Copper Catalyst (Cu4/Al2O3) by means of Density Functional Theory
Author: Thu Ha, Nguyen Thi ; Minh Hue, Van Thi ; Trinh, Bui Cong ; Ha, Nguyen Ngoc ; Cam, Le Minh
Longo, Pasquale ; Pasquale Longo
Subjects: Activation ; Adsorption ; Aluminum oxide ; Carbon dioxide ; Climate change ; Clusters ; Copper ; Density functional theory ; Hydrocarbons ; Metals ; Organic chemistry ; Porous materials ; Studies ; Synergistic effect ; Theory
Is Part Of: Journal of chemistry, 2019, Vol.2019, p.1-10
Description: The adsorption and activation of carbon dioxide over copper cluster (Cu4) and copper doped on the alumina support (Cu4/Al2O3) catalytic systems have been investigated by using density functional theory and climbing image nudged elastic band. The adsorption energies, geometrical configurations, and electronic properties are analysed. The results show the strong chemical interaction between the copper cluster and the alumina support. Both the Cu4 cluster and Cu4/Al2O3 systems have a high adsorption ability for CO2, and the adsorption process is of chemical nature. The role of the alumina support in the adsorption and activation of CO2 has been addressed. The calculated results show that the “synergistic effect” between Al2O3 and Cu4 is the key factor in the activation of CO2.
Publisher: New York: Hindawi
Language: English
Identifier: ISSN: 2090-9063
EISSN: 2090-9071
DOI: 10.1155/2019/4341056
Source: ProQuest Central
DOAJ Directory of Open Access Journals

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Study on the Adsorption and Activation Behaviours of Carbon Dioxide over Copper Cluster (Cu4) and Alumina-Supported Copper Catalyst (Cu4/Al2O3) by means of Density Functional Theory

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