氢分子在贮氢材料Li2MgN2H2表面的吸附与解离

稀有金属材料与工程, 2012, 41(11): 1975-1979.

氢分子在贮氢材料Li2MgN2H2表面的吸附与解离

王强 ^1, , 陈志谦 ^2, , 于文斌 ^3, , 陈云贵 ^4,

1.西南大学,重庆400715

2.西南大学,重庆400715

3.西南大学,重庆400715

4.四川大学,四川成都610064

基金项目: 西南大学博士基金(SWU109031) 重庆市自然科学基金(CSTC2010BB4119)

关键词：贮氢材料 , 第一性原理 , 吸附与解离 , 反应过渡态

Adsorption and Dissociation of Molecular H2 on Li2MgN2H2 Surface

采用第一性原理计算方法研究了Li-Mg-N-H体系贮氢材料的放氢产物Li2MgN2H2的吸氢反应过程中的过渡态、表面电子态密度和表面能.结果表明:氢分子在Li2MgN2H2低指数表面中最低能量(100)表面的Mg-Mg-Li穴位吸附位置能够形成最稳定的吸附结构并发生解离,氢分子吸附能为-0.1898 eV,解离能约为0.84 eV(81 kJ/mol),表明该反应所需的反应活化能仍较高,吸氢反应速度缓慢.

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材料期刊网

氢分子在贮氢材料Li2MgN2H2表面的吸附与解离

Adsorption and Dissociation of Molecular H2 on Li2MgN2H2 Surface

参考文献