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  5. First-principles calculation of dehydrogenating properties of MgH2-V systems

First-principles calculation of dehydrogenating properties of MgH2-V systems

来源 :中国科学：技术科学英文版 | 被引量 : 0次 | 上传用户：mmmmmmmmmmmmmmmmmmmm
【摘 要】
：
Based on experimental results in which VH0.81/MgH2 interface was found during the process of mechanically milling MgH2+5at%V nanocomposite, a VH/MgH2 interface
【作 者】
：
ZHOU Dianwu PENG Ping LIU Jins 
【机 构】
：
SchoolofMaterialsScienceandEngineering
【出 处】
：
中国科学：技术科学英文版
【发表日期】
：
2006年2期
【关键词】
：
MgH2 FIRST-PRINCIPLES calculation dehydrogenating properties ELECTRONIC struc 
【基金项目】
：
This work was supported by the Ministry of Education of China (Grant Nos. 20020530012 and 104139).
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Based on experimental results in which VH0.81/MgH2 interface was found during the process of mechanically milling MgH2+5at%V nanocomposite, a VH/MgH2 interface is designed and constituted in this work. A first-principles plane-wave pseudopotential method
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