Citation: LI Kang-Ning, YANG Chuan-Lu, WANG Mei-Shan, MA Xiao-Guang. Efficiently Adsorbing CO Molecules Using Al₆Si Cluster[J]. Chinese Journal of Structural Chemistry, ;2016, 35(9): 1355-1361. doi: 10.14102/j.cnki.0254-5861.2011-1096 shu

Efficiently Adsorbing CO Molecules Using Al₆Si Cluster

1.
School of Physics and Optoelectronic Engineering, Ludong University, Yantai 264025, China

Corresponding author: YANG Chuan-Lu,
Received Date: 20 November 2015
Available Online: 11 July 2016
Fund Project:

Based on the density functional theory with generalized gradient approximation, the stable geometrical structures of one or more CO molecules adsorbed on the Al₆Si cluster are investigated and the corresponding adsorption energies are also calculated. It is found that the cluster Al₆Si can adsorb six CO molecules. The thermal stability of the (CO)₆@Al₆Si complexes is examined using the atom centered density matrix propagation molecular dynamics calculations at 373 K. The results show that two isomers of Al₆Si cluster can solidly adsorb six CO molecules, and the other isomer adsorbs four ones. Therefore, the Al₆Si cluster is a promising candidate for eliminating CO effectively.
- adsorption,
- thermal stability,
- CO molecule,
- Al₆Si cluster
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