First-principles Studies on the Structures and Properties of Ti-and Zn-substituted Mg2Ni Hydrogen Storage Alloys and Their Hydrides

摘要：

　　In order to study the improvement mechanism of transition metal elements on Mg-based hydrogen storage alloys,especially for the structures and properties of hydrogen storage alloy Mg2Ni,Ti and Zn substituted alloys Mg2-mMmNi,Mg2Ni1-nMn (M=Ti and Zn,m,n=0.1667),and their hydrides Mg2NiH4,Mg2-mMmNiH4,Mg2Ni1-nMnH4(M=Ti and Zn,m,n=0.125) have been investigated by first-principles.Through analyzing the results of the crystal structure,electron density distribution and density of states,the changes of structures and properties resulting from the adding of transition metal elements Ti and V of intermetallic Mg2Ni and its hydride Mg2NiH4 were investigated.The results showed that the addition of transition metal elements can reduce the stability of the Mg2Ni system to varying degrees and improve the dehydrogenation dynamics performance.Therefore,it may be considered that the substitution by transition metal elements in Mg-based hydrogen storage alloys is an effective technique to improve the thermodynamic behavior of hydrogenation/dehydrogenation in Mg-based hydrogen storage alloys (HSAs).

关键词： Hydrogen storage Mg2Ni Transition metal elements substitution Density functional theory

作者: Xiaojiang Hou Hongchao Kou Tiebang Zhang Rui Hu Jinshan Li Xiangyi Xue

作者单位: State Key Laboratory of Solidification Processing, Northwestern Polytechnical University,Xian 710072, China

会议类型: 国际会议

会议名称: the Chinese Materials Congress 2012(2012年中国材料大会(CMC2012))

会议地点: 太原

会议语种:英文

页码: 44-52

在线出版日期: 2012-07-13（万方平台首次上网日期，不代表论文的发表时间）