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中文摘要：
采用基于密度泛函理论的第一性原理, 研究了Mg取代Li原子对LiBH4（010）面的晶体结构、 H原子解离能及H原子迁移的影响. 结果发现, Mg取代后B-H键长增大, 更易于H原子的解离. 氢空位的出现也使其附近H原子的解离能减小. 电子结构计算结果表明, Mg取代Li原子后, 减弱了B-H之间的共价作用. 通过对氢原子在[BH4]单元之间扩散能垒的计算发现, Mg取代Li原子后, H原子的扩散能垒由4.84 eV降为3.01 eV, 表明H原子在体相内更容易迁移.
英文摘要：
The geometry, electronic structure, dehydrogenation energy and hydrogen atom migration on the clean and Mg doped LiBH4（010） surfaces were studied with first-principles calculations based on density functional theory（DFT）. The lengths of B-H bond increase, and H atoms are easy to dissociate. Based on the H1 vacancy, we found that the presence of H vacancy is helpful to the formation of other kinds of H vacancy. Electronic structure reveals that the B-H bonds are weakened. By calculating the diffusion pathway of H atom from one [BH4] to the nearby [BH4] on the clean and Mg doped LiBH4（010） surfaces, we find that the migration barrier energy comes down from 4.03 eV to 3.09 eV. This indicates that the H atoms are easier to diffuse on the Mg doped LiBH4（010） surface.
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