First-principle investigation of O2 adsorption on the NiTi alloy (110) surface

被引：0
|
作者：
Hua, YJ
Liu, X
Meng, CG
Yang, DZ
机构：
[1] Dalian Univ Technol, Dept Chem, Dalian 116023, Peoples R China
[2] Dalian Univ Technol, Dept Mat Engn, Dalian 116023, Peoples R China
[3] Hainan Normal Univ, Dept Chem, Haikou 571158, Peoples R China
来源：
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY | 2004年 / 20卷 / 02期
关键词：
NiTi; adsorption; first-principle method; DV-X-alpha; cluster method;
D O I：
暂无
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The discrete-variational method within the framework of density functional theory was used to investigate the process of O-2 adsorption occurring on the surface of NiTi alloy. The calculated results showed that O-2 exhibits the adsorption state of O-2(delta-) (0.36 < delta < 0.70). O-2 only interact with one nearest surface Ti atom, and the Ti atom only adsorbs one oxygen atom of the O-2 molecule. Other cluster atoms would not be influenced in the adsorption process. The density of state analysis showed that the interaction between Ti and O atom is mainly contributed to 2p (O) and 4s (Ti) orbitals.
引用
收藏
页码：182 / 185
页数：4
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