Selective adsorption of ethylene on bimetallic CuVn+/0 (n = 1-5) clusters: A theoretical study
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- 作者：Jinyun Yuana ; yuanjinyun0916@iccas.ac.cn" class="auth_mail" title="E-mail the corresponding author ; Guowei Lib ; Baocheng Yanga ; Jinping Zhanga ; Zijiong Lia ; Houyang Chenc ; hchen23@buffalo.edu" class="auth_mail" title="E-mail the corresponding author
- 关键词：Adsorption ; Bimetallic cluster ; Ethylene ; Geometric and electronic structure ; Density functional theory
- 刊名：Computational Materials Science
- 出版年：2016
- 出版时间：January 2016
- 年：2016
- 卷：111
- 期：Complete
- 页码：489-496
- 全文大小：1497 K
文摘
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Ethylene is adsorbed on CuVn in the di-蟽 mode for the most stable [CuVn(C2H4)]+/0.
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Ethylene interacts with the doped Cu only in the 蟺-bonded mode.
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The doped Cu improves the adsorption selectivity of ethylene on Vn+/0 clusters.