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Acta Physico-Chimica Sinica  2010, Vol. 26 Issue (05): 1448-1456    DOI: 10.3866/PKU.WHXB20100540
PHYSICAL CHEMISTRY OF MATERIALS     
Adsorption and Diffusion of H on Mg2Ni(100) Surface
LI Guang-Xu, CHEN Xiao-Wei, BAI Jia-Dong, LAN Zhi-Qiang, GUO Jin
College of Physical Science and Technology, Guangxi University, Nanning 530004, P. R. China
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Abstract  

First-principles were used to investigate hydrogen adsorption and diffusion on clean and Al doped Mg2Ni(100) surfaces. The calculation results show that H prefers to adsorb onto Mg-Ni bridge sites and Mg-Mg bridge sites on a clean Mg2Ni(100) surface, and their adsorption energies range from1.19 to 1.52 eV. For the Al doped Mg2Ni(100) surface, H prefers to adsorb onto the Al-Ni, Mg-Ni, Mg-Al bridge sites and the adsorption energies range from 0.10 to 0.29 eV. The results indicate that the Al doped Mg2Ni(100) surface reduces the adsorption energy for hydrogen. The transition state calculation shows that the energy barrier for H that diffuses from the clean and the Al doped Mg2Ni(100) surface to the subsurface is 0.59 and -0.04 eV, respectively. Doping the Mg2Ni(100) surface with Al weakens the interaction between H and the surface, and also reduces the barrier for hydrogen diffusion, which may be one reason for improving the kinetic properties of hydrogen adsorption for Mg2Ni alloy doped with Al.



Key wordsElectronic structure      First-principles      Mg2Ni alloy      Surface adsorption      Diffusion     
Received: 27 November 2009      Published: 12 April 2010
MSC2000:  O641  
Corresponding Authors: GUO Jin     E-mail: guojin@gxu.edu.cn
Cite this article:

LI Guang-Xu, CHEN Xiao-Wei, BAI Jia-Dong, LAN Zhi-Qiang, GUO Jin. Adsorption and Diffusion of H on Mg2Ni(100) Surface. Acta Physico-Chimica Sinica, 2010, 26(05): 1448-1456.

URL:

http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/10.3866/PKU.WHXB20100540     OR     http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/Y2010/V26/I05/1448

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