| H2 分子在Li3N(110)表面吸附的第一性原理研究 |
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| 引用本文： | 陈玉红,杜瑞,张致龙,王伟超,张材荣,康龙,罗永春.H2 分子在Li3N(110)表面吸附的第一性原理研究[J].物理学报,2011,60(8):86801-086801. |
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| 作者姓名： | 陈玉红 杜瑞 张致龙 王伟超 张材荣 康龙 罗永春 |
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| 作者单位： | 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 |
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| 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. |
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| 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：
第一性原理
3N(110)')" href="#">Li3N(110)
2')" href="#">H2
吸附和解离
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| 关 键 词： | 第一性原理 Li3N(110) H2 吸附和解离 |
| 收稿时间： | 2010-07-16 |
First principles study of H2 molecule adsorption on Li3 N(110) surfaces |
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| Chen Yu-Hong,Du Rui,Zhang Zhi-Long,Wang Wei-Chao,Zhang Cai-Rong,Kang Long and Luo Yong-Chun.First principles study of H2 molecule adsorption on Li3 N(110) surfaces[J].Acta Physica Sinica,2011,60(8):86801-086801. |
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| Authors: | Chen Yu-Hong Du Rui Zhang Zhi-Long Wang Wei-Chao Zhang Cai-Rong Kang Long and Luo Yong-Chun |
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| Institution: | Key Laboratory of Advanced Non-ferrous Metal Materials of Gansu Province, Lanzhou University of Technology, Lanzhou 730050, China;Key Laboratory of Advanced Non-ferrous Metal Materials of Gansu Province, Lanzhou University of Technology, Lanzhou 730050, China;School of Science, Lanzhou University of Technology, Lanzhou 730050, China;School of Science, Lanzhou University of Technology, Lanzhou 730050, China;Key Laboratory of Advanced Non-ferrous Metal Materials of Gansu Province, Lanzhou University of Technology, Lanzhou 730050, China;Key Laboratory of Advanced Non-ferrous Metal Materials of Gansu Province, Lanzhou University of Technology, Lanzhou 730050, China;Key Laboratory of Advanced Non-ferrous Metal Materials of Gansu Province, Lanzhou University of Technology, Lanzhou 730050, China |
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| Abstract: | 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. |
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| Keywords: | first principles Li3N(110) H2 adsorption and dissociation |
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