Substitution effects on the hydrogen storage behavior of AB2 alloys by first principles  

作　　者：Fen LI Ji-jun ZHAO Li-xian SUN 

机构地区：[1]Key Laboratory of Materials Modification by Laser, Ion and Electron Beams （Dalian University of Technology）, Ministry of Education, Dalian 116024, China [2]College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024, China [3]Materials and Thermochemistry Laboratory, Dalian Institute of Chemical Physics, Dalian 1160237 China

出　　处：《Frontiers of physics》2011年第2期214-219,共6页物理学前沿（英文版）

基　　金：Acknowledgements The authors gratefully acknowledge the financial supports for this work from the Central Universities of China （No. DUT10ZD211）, the National Natural Science Foundation of China （Grant Nos. 10774019, 20833009, 20873148, U0734005, 51071146, and 51071081）, the National Basic Research Program of China （973 program） （Grant No. 2010CB631303）, Dalian Scientific Fund （Grant No. 2009A11GX052）, and the State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology （Grant Nos. KFJJ08-5 and KFJJ10-1Z）.

摘　　要：The hydrogen storage behavior of the TiCr2 and ZrCr2 alloys substituted with the third components （Zr, V, Fe, Ni） have been studied using first-principles calculations. The change of the hydrogen absorption energies caused by metal doping is arising from the charge transfer among the doped alloys interior. Zr and V atoms devoted abundant electrons, leading to a great enhancement of the H absorption energy, while Fe and Ni atoms always accepted electrons, yielding a remarkable decrease of the H absorption energy. The hydrogen diffusion energy barrier is closely correlated with the geometry effect rather than the electronic structure.The hydrogen storage behavior of the TiCr2 and ZrCr2 alloys substituted with the third components （Zr, V, Fe, Ni） have been studied using first-principles calculations. The change of the hydrogen absorption energies caused by metal doping is arising from the charge transfer among the doped alloys interior. Zr and V atoms devoted abundant electrons, leading to a great enhancement of the H absorption energy, while Fe and Ni atoms always accepted electrons, yielding a remarkable decrease of the H absorption energy. The hydrogen diffusion energy barrier is closely correlated with the geometry effect rather than the electronic structure.

关 键 词：alloy hydrogen storage DOPING FIRST-PRINCIPLES 

分 类 号：TG131[一般工业技术—材料科学与工程] TB383[金属学及工艺—合金]