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.
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.
出处
《昆明学院学报》
2013年第3期71-75,共5页
Journal of Kunming University
基金
国家自然科学基金资助项目(10804095)
云南省应用基础研究面上资助项目(2008CD062)
云南大学校理(工)科校级科研重点资助项目(2007Z003B)
