| Ti催化剂对NaAlH4和Na3AlH6可逆储氢性能的影响 |
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| 引用本文： | 任玲.Ti催化剂对NaAlH4和Na3AlH6可逆储氢性能的影响[J].昆明师范高等专科学校学报,2013(3):71-75. |
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| 作者姓名： | 任玲 |
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| 作者单位： | 昆明学院教务处,云南昆明650214 |
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| 基金项目： | 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） |
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| 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.
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| 关 键 词： | 储氢性能 配位氢化物 掺杂Ti NaAlH4 Na3AlH6 |
Impact of Ti Catalysts on Reversible Hydrogen Storage Characteristics of NaAlH4 and Na3AlH6 |
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| REN Ling.Impact of Ti Catalysts on Reversible Hydrogen Storage Characteristics of NaAlH4 and Na3AlH6[J].Journal of Kunming Teachers College,2013(3):71-75. |
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| Authors: | REN Ling |
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| Institution: | REN Ling (Office of Academic Affairs, Kunming University ,Yunnan Kunming 650214, China) |
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| Abstract: | 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. |
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| Keywords: | hydrogen storage characteristics complex hydrides Ti-doped NaA1H4 Na3 A1H6 |
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