| ATOMIC AND MOLECULAR PHYSICS |
|
|
|
|
First-Principle Study of H2 Adsorption on Mg3N2(110) Surface |
| CHEN Yu-Hong**, ZHANG Bing-Wen, ZHANG Cai-Rong, ZHANG Mei-Ling, KANG Long, LUO Yong-Chun |
State Key Laboratory of Gansu Advanced Non-ferrous Metal Materials, School of Science, Lanzhou University of Technology, Lanzhou 730050
|
|
| Cite this article: |
|
CHEN Yu-Hong, ZHANG Bing-Wen, ZHANG Cai-Rong et al 2014 Chin. Phys. Lett. 31 063101 |
|
|
|
|
Abstract 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 H2 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 physical 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 H2 molecule and Mg3N2(110) surface is mainly due to the overlap-hybridization among H 1s, N 2s, and N 2p states, covalent bonds are formed between the N and H atoms.
|
|
|
Published: 26 May 2014
|
|
|
|
|
|
|
|
[1] Schlapbach L and Züttel Andreas 2001 Nature 414 353
[2] Schlapbach L 2009 Nature 460 809
[3] Kim D M, Jang K J and Lee J Y 1999 J. Alloys Compd. 293 583
[4] Chen P, Xiong Z, Luo J et al 2002 Nature 420 302
[5] Chen P, Xiong Z, Luo J et al 2003 J. Phys. Chem. B 107 10967
[6] Hu J J, Xiong Z T, Wu G T et al 2006 J. Power Sources 159 120
[7] Hu J J, Wu G T, Liu Y F et al 2006 J. Phys. Chem. B 110 14688
[8] Chen Y H 2008 First-Principles Study on the Structures and properties of M-N-H system clusters (PhD dissertation) (Lanzhou: Lanzhou University of Technology)
[9] Hu J J, Rohm E and Fichtner M J 2011 Acta Mater. 59 5821
[10] Wang Q, Chen Y G, Zheng X et al 2009 Physica B 404 3431
[11] Nakamori Y, Kitahara G, Miwa K et al 2005 Appl. Phys. A 80 1
[12] Lu G X, Zhang H, Zhang G Y et al 2011 Acta Phys. Sin. 60 117101 (in Chinese)
[13] Bhihi M, Lakhal M, Labrim H et al 2012 Chin. Phys. B 21 097501
[14] Zhang H, Liu G L, Qi K Z et al 2010 Chin. Phys. B 19 048601
[15] Zhao Y N, Gao T, Lu J Z et al 2013 Acta Phys. Sin. 62 143101 (in Chinese)
[16] Li Y F and Li H 2010 J. Mater. Sci. Technol. 26 542
[17] Kim D W, Kim T H, Park H W et al 2011 Appl. Surf. Sci. 257 5375
[18] Fang C M, Ramanujachary K V, Hintzen H T et al 2003 J. Alloys Compd. 351 72
[19] Payne M C, Teter M P, Allan D C et al 1992 Rev. Mod. Phys. 64 1045
[20] Du R, Chen Y H, Lv X Y et al 2011 Acta Chim. Sin. 69 1167 (in Chinese)
[21] Zhang C J and Ali A 2006 J. Phys. Chem. B 110 7139 |
|
Viewed |
|
|
|
Full text
|
|
|
|
|
Abstract
|
|
|
|
|
