| 钴掺杂氨硼烷分子的密度泛函理论研究 |
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| 引用本文： | 李佐,廖大麟.钴掺杂氨硼烷分子的密度泛函理论研究[J].毕节学院学报,2015(3):142-146. |
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| 作者姓名： | 李佐 廖大麟 |
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| 作者单位： | 贵州工程应用技术学院理学院,贵州 毕节,551700 |
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| 基金项目： | 毕节学院自然科学类项目资助课题"高压下-Ca3N2晶体的第一性原理研究;项目(20112025) |
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| 摘 要： | 采用密度泛函理论研究了钴掺杂氨硼烷分子(Co-NH3BH3)在结构和能量方面的变化.首先对氨硼烷分子在不同波函数基组下进行优化.然后,将Co掺杂在优化后的氨硼烷分子中,计算Co掺杂后对氨硼烷分子的影响.结果表明,当钴掺杂之后,氨硼烷分子中氢原子Mulliken电荷变化明显,氢原子稳定性变差,体现了钴作为催化剂对氨硼烷分子的影响.
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| 关 键 词： | 储氢材料 密度泛函理论 氨硼烷分子 |
Density Functional Theory Study of Cobalt-doped Ammonia Borane Molecule |
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| Abstract: | Cobalt-doped ammonia borane (Co-NH3BH3) in changes of structure and energy has been studied using density functional theory. Firstly, ammonia borane molecule at different level of theory was opti-mized, and then Co doped on optimization ammonia borane molecule was calculated to study effects for ammo-nia borane molecule. The results show that, when the cobalt doped, Mulliken charge of hydrogen atom in am-monia borane molecule changes significantly, hydrogen atoms are poor stability, and the cobalt as a catalyst ef-fects on ammonia borane molecule. |
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| Keywords: | Hydrogen Storage Materials Density Functional Theory Ammonia Borane Molecule |
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