中文摘要：

应用第一性原理对纯净以及掺杂Ti的NaAlH4和Na3AlH6体系晶格结构、脱氢能、电子局域函数（ELF）和电子态密度（DOS）及电荷转移进行计算.比较Ti掺杂对NaAlH4和Na3AlH6分解脱氢的不同催化效果,提出了Na3AlH6体系中非成键的存在是造成掺杂对NaAlH4分解放氢的催化作用明显大于Na3AlH6的原因.

英文摘要：

The crystal structure, dehydrogenation energy, electron localization function, electron density of states, and charge transfer of perfect and Ti-doped NaA1H4 and Na3 A1H6 was investigated using first-principle calculations. Compared the different effect of Ti- doped on NaA1H4 and Na3A1H6, the reason is found out that the exist of nonbonding state results in a higher dehydrogenation efficiency of Ti-doped compounds.