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.
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）.
