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中文摘要：
采用基于密度泛函理论的第一性原理赝势平面波方法，计算Ti掺杂Mg2Ni储氢合金及其氢化物的能量和电子结构。计算结果表明：在掺杂浓度为0≤x≤0．5的情况下，Ti优先占据Mg（II）位，Ti的掺杂使Mg2Ni合金稳定性降低，且随着掺杂浓度的升高，对稳定性的削弱效果逐渐增强。六方结构的固溶体合金Mg3TiNi2（0≤x≤0．5）相对于立方结构的Mg3TiNi2化合物呈现热力学不稳定性，极易分解为Mg3TiNi2和Mg2Ni组成的复合相。Ti的掺杂使低能级区域的成键电子数减少，削弱了H-Ni的成键作用，提高了MgENi氢化物的解氢能力。
英文摘要：
Using the first-principles plane-wave pseudopotential method, the energy and electronic structures of Ti alloying Mg2Nihydrogen storage alloy and corresponding hydrides were investigated. The results show that within the range of doping concentration xfrom 0 to 0.5, Ti is most likely to occupy the Mg （Ⅱ） site, the stability of Mg2Ni alloy is reduced by Ti doping, and the phase structurestability is weakened with the increasing of Ti concentration. These hexagonal solid solution alloys Mg3TiNi2（0≤x≤0.5） all exhibitthermal instability with respect to the cubic Mg3TiNi2 compounds. They are likely to decompose into the multi-phases composed ofMg3TiNi2 and Mg2Ni. It is also found that the improvement of dehydrogenating properties of Ti alloying Mg2Ni hydride mainly originatesfrom the decrease in the bonding electron numbers of the relevant atoms at lower energy level below Fermi level and the weakenedinteractions between nickel and hydrogen.
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