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
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 e...
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| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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Wiley
2019-01-01
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| Series: | Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2019/4341056 |
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| author | Nguyen Thi Thu Ha Van Thi Minh Hue Bui Cong Trinh Nguyen Ngoc Ha Le Minh Cam |
| author_facet | Nguyen Thi Thu Ha Van Thi Minh Hue Bui Cong Trinh Nguyen Ngoc Ha Le Minh Cam |
| author_sort | Nguyen Thi Thu Ha |
| collection | DOAJ |
| 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. |
| format | Article |
| id | doaj-art-1846cfc500e24dc6b44557bc2560dbb2 |
| institution | Kabale University |
| issn | 2090-9063 2090-9071 |
| language | English |
| publishDate | 2019-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Journal of Chemistry |
| spelling | doaj-art-1846cfc500e24dc6b44557bc2560dbb22025-08-20T03:54:12ZengWileyJournal of Chemistry2090-90632090-90712019-01-01201910.1155/2019/43410564341056Study 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 TheoryNguyen Thi Thu Ha0Van Thi Minh Hue1Bui Cong Trinh2Nguyen Ngoc Ha3Le Minh Cam4Faculty of Chemistry, Hanoi National University of Education, Hanoi 100000, VietnamFaculty of Chemistry, Hanoi National University of Education, Hanoi 100000, VietnamInstitute for Technology of Radioactive and Rare Elements, Hanoi 100000, VietnamFaculty of Chemistry, Hanoi National University of Education, Hanoi 100000, VietnamFaculty of Chemistry, Hanoi National University of Education, Hanoi 100000, VietnamThe 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.http://dx.doi.org/10.1155/2019/4341056 |
| spellingShingle | Nguyen Thi Thu Ha Van Thi Minh Hue Bui Cong Trinh Nguyen Ngoc Ha Le Minh Cam 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 |
| 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 |
| title_full | 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 |
| title_fullStr | 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 |
| title_full_unstemmed | 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 |
| title_short | 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 |
| title_sort | 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 |
| url | http://dx.doi.org/10.1155/2019/4341056 |
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