Density functional theory study of the adsorption of hydrogen atoms on Cu2X (X = 3d) clusters
详细信息 查看全文
- 作者：Jiao Li ; Yanqi Liu ; Jingjing Zhang ; Xiaogang Liang ; Haiming Duan ; dhm@xju.edu.cn" class="auth_mail" title="E-mail the corresponding author
- 刊名：Chemical Physics Letters
- 出版年：2016
- 出版时间：May 2016
- 年：2016
- 卷：651
- 期：Complete
- 页码：137-143
- 全文大小：1290 K
文摘
- •
Geometries of Cu2Zn and Cu2Zn-H are different from others.
- •
Cu2Ti has advantages for dissociation adsorption of H2 molecules.
- •
Distribution of d electrons near the EF in Cu3-nH and Cu2Zn-nH are opposite.