H2 分子在Li3N(110)表面吸附的第一性原理研究

陈玉红; 杜瑞; 张致龙; 王伟超; 张材荣; 康龙; 罗永春

doi:10.7498/aps.60.086801

摘要

采用第一性原理方法研究了H2分子在Li3N(110)晶面的表面吸附. 通过研究H2/Li3N(110)体系的吸附位置、吸附能和电子结构发现: H2分子吸附在N桥位要比吸附在其他位置稳定,此时在Li3N(110)面形成两个NH基,其吸附能为1.909 eV,属于强化学吸附;H2与Li3N(110)面的相互作用主要是H 1s轨道与N

关键词:

The adsorption of H2 on a Li3N(110) crystal surface is studied by first principles. Preferred adsorption sites, adsorption energy, dissociation energy and electronic structure of the H2/Li3N(110) systems are calculated separately. It is found that H2 is adsorbed on the N bridge site more favorably than on the other sites, while two NH radicles are formed on the Li3N(110) crystal surface. The calculated adsorption energy on the N bridge site is 1.909 eV, belonging to a strong chemical adsorption. The interaction between H2 and Li3N(110) surface is due mainly to the overlapping among H 1s, N 2s and N 2p states, through which covalent bonds are formed between N and H atoms. An activation barrier of 1.63 eV is found for the dissociation of H2 molecule in N bridge configuration, which indicates that the dissociative adsorption of H2 on Li3N(110) surface is favorable under the certain heat activation condition; NH2 radicle is formed after the optimization of H2 adsorbed on the N top site. The adsorption energy on the N top site is negative. In other words, this adsorption is unstable. So it is concluded that it is not easy to produce the LiNH2 between Li3N(110) face and H2 directly.

Keywords:

作者及机构信息

1.
兰州理工大学甘肃省有色金属新材料重点实验室, 兰州 730050;

2.
兰州理工大学理学院,兰州 730050

基金项目: 国家自然科学基金(批准号:10547007)和兰州理工大学博士基金(批准号:BS10200901)资助的课题.

Authors and contacts

1.
Key Laboratory of Advanced Non-ferrous Metal Materials of Gansu Province, Lanzhou University of Technology, Lanzhou 730050, China;

2.
School of Science, Lanzhou University of Technology, Lanzhou 730050, China

参考文献

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施引文献

[1]	Chen P, Xiong Z T, Luo J Z, Lin J Y, Tan K L 2002 Nature 420 302
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[3]
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[32]	Meng D Q, Luo W H, Li G, Chen H C 2009 Acta Phys. Sin. 58 8224 (in Chinese) [蒙大桥、罗文华、李赣、陈虎翅 2009 58 8224]
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