| First-Principle Study of H2 Adsorption on Mg3N2（ll0） Surface |
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| 引用本文： | 陈玉红,张丙文,张材荣,张梅玲,康龙,罗永春.First-Principle Study of H2 Adsorption on Mg3N2（ll0） Surface[J].中国物理快报,2014(6):72-76. |
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| 作者姓名： | 陈玉红 张丙文 张材荣 张梅玲 康龙 罗永春 |
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| 作者单位： | State Key Laboratory of Gansu Advanced Non-ferrous Metal Materials, School of Science, Lanzhou University of Technology, Lanzhou 730050 |
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| 基金项目： | Supported by the Basic Scientific Research Foundation for Gansu Universities of China （No 05-0342）, the Science and Technology Project of Lanzhou City （No 2011-1-10）, and the Doctoral Foundation of Lanzhou University of Technology （No BS200901） |
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| 摘 要： | The adsorption of H2 on two kinds of Mg3N2（110） crystal surface is studied by first principles. Adsorption sites, adsorption energy, and the electronic structure of the Mg3N2（110）/H2 systems are calculated separately. It is found that H2 is mainly adsorbed as chemical adsorption, on these sites the 1-12 molecules are dissociated and the H atoms tend to the top of two N, respectively, forming two NH, or the H atoms tend to the same N forming one NH2. There are also some physicM adsorption sites. One of the bridge sites of Mg3N2 （110） surface is more favorable than the other sites. On this site, H atoms tend to the top of two N, forming two NH. This process belongs to strong chemical adsorption. The interaction between 1-12 molecule and Mg3N2（110） surface is mainly due to the overlap-hybridization among Hls, N 2s, and N 2p states, covalent bonds are formed between the N and H atoms.
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| 关 键 词： | 氮化镁 吸附位 NH2 第一性原理 表面 化学吸附 H原子 第一原理 |
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