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DALIAN UNIVERSITY OF TECHNOLOGY Login 中文
LIU Xin

Associate Professor
Supervisor of Doctorate Candidates
Supervisor of Master's Candidates


Gender:Male
Alma Mater:Dalian University of Technology
Degree:Doctoral Degree
School/Department:School of Chemistry
Discipline:Physical Chemistry (including Chemical Physics). Inorganic Chemistry
Business Address:西部校区化工综合楼C307.
Contact Information:Email: xliu@dlut.edu.cn
E-Mail:xliu@dlut.edu.cn
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Current position: Xin Liu's Homepage >> Scientific Research >> Paper Publications

O2在NiTi合金(100)表面吸附的理论研究

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Indexed by:期刊论文

Date of Publication:2006-04-01

Journal:金属学报

Included Journals:SCIE、EI、PKU、ISTIC、CSCD

Volume:42

Issue:4

Page Number:421-425

ISSN No.:0412-1961

Key Words:NiTi形状记忆合金;表面吸附;氧分子;氧原子

Abstract:采用密度泛函方法应用赝势基组对NiTi合金(100)表面的电子结构以及氧分子(O2)的吸附和解离过程进行了系统研究.结果表明,Ti原子裸露表面比Ni原子裸露表面反应活性高,O2吸附为活化解离吸附,顶位吸附结构最不稳定,易向桥位或洞位吸附转化,桥位吸附对应的吸附结构最为稳定.态密度分析和结构分析表明,氧原子与表面的相互作用主要是由氧原子价轨道和NiTi合金杂化表面轨道贡献.

 

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