Study on the Adsorption and Activation Behaviours of Carbon Dioxide over Copper Cluster (Cu4) and Alumina-Supported Copper Catalyst (Cu4Al2O3) by means of Density Functional Theory
Joint Authors
Thu Ha, Nguyen Thi
Minh Hue, Van Thi
Trinh, Bui Cong
Cam, Le Minh
Ha, Nguyen Ngoc
Source
Issue
Vol. 2019, Issue 2019 (31 Dec. 2019), pp.1-10, 10 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2019-12-30
Country of Publication
Egypt
No. of Pages
10
Main Subjects
Abstract EN
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.
American Psychological Association (APA)
Thu Ha, Nguyen Thi& Minh Hue, Van Thi& Trinh, Bui Cong& Ha, Nguyen Ngoc& Cam, Le Minh. 2019. Study on the Adsorption and Activation Behaviours of Carbon Dioxide over Copper Cluster (Cu4) and Alumina-Supported Copper Catalyst (Cu4Al2O3) by means of Density Functional Theory. Journal of Chemistry،Vol. 2019, no. 2019, pp.1-10.
https://search.emarefa.net/detail/BIM-1171029
Modern Language Association (MLA)
Thu Ha, Nguyen Thi…[et al.]. Study on the Adsorption and Activation Behaviours of Carbon Dioxide over Copper Cluster (Cu4) and Alumina-Supported Copper Catalyst (Cu4Al2O3) by means of Density Functional Theory. Journal of Chemistry No. 2019 (2019), pp.1-10.
https://search.emarefa.net/detail/BIM-1171029
American Medical Association (AMA)
Thu Ha, Nguyen Thi& Minh Hue, Van Thi& Trinh, Bui Cong& Ha, Nguyen Ngoc& Cam, Le Minh. Study on the Adsorption and Activation Behaviours of Carbon Dioxide over Copper Cluster (Cu4) and Alumina-Supported Copper Catalyst (Cu4Al2O3) by means of Density Functional Theory. Journal of Chemistry. 2019. Vol. 2019, no. 2019, pp.1-10.
https://search.emarefa.net/detail/BIM-1171029
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1171029
