Abstract
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.
Highlights
Nguyen Thi Thu Ha,1 Van Thi Minh Hue,1 Bui Cong Trinh,2 Nguyen Ngoc Ha,1 and Le Minh Cam 1
E 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. e adsorption energies, geometrical configurations, and electronic properties are analysed. e results show the strong chemical interaction between the copper cluster and the alumina support
We report a study of CO2 adsorption and activation on the Cu4 cluster and Cu4 cluster placed on Al2O3 using density functional theory (DFT)-based calculations. e reason for choosing the Cu4 cluster is that, based on the experimental results reported by Yang et al [55], DFT simulation will provide insights into the geometrical structure of the Cu cluster and the effects of the support of the Cu cluster for CO2 adsorption and activation
Summary
Nguyen Thi Thu Ha ,1 Van Thi Minh Hue,1 Bui Cong Trinh,2 Nguyen Ngoc Ha ,1 and Le Minh Cam 1. E total bond order between copper atoms in Cu4/Al2O3 is 1.272, which closes to that in the parent tetrahedral cluster (1.288).
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