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Citation: LI Guang-Xu, CHEN Xiao-Wei, BAI Jia-Dong, LAN Zhi-Qiang, GUO Jin. Adsorption and Diffusion of H on Mg₂Ni(100) Surface[J]. Acta Physico-Chimica Sinica, ;2010, 26(05): 1448-1456. doi: 10.3866/PKU.WHXB20100540 shu

Adsorption and Diffusion of H on Mg₂Ni(100) Surface

1.
College of Physical Science and Technology, Guangxi University, Nanning 530004, P. R. China

Received Date: 27 November 2009
Available Online: 12 April 2010

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.
- Electronic structure,
- First-principles,
- Mg2Ni alloy,
- Surface adsorption,
- Diffusion
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沈阳化工大学材料科学与工程学院沈阳 110142

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Adsorption and Diffusion of H on Mg2Ni(100) Surface

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通讯作者: 陈斌, bchen63@163.com

Adsorption and Diffusion of H on Mg₂Ni(100) Surface