The First Principles Study of Hydrogen Adsorption on Ni-Decorated LiB (001) Surface
ZHANG Fu-Chun1, LIU Yang2, ZHANG Wei-Bin1,3**
1College of Physics and Electronic Information, Yan'an University, Yan'an 716000 2Department of Chemical and Biochemical Engineering, Dongguk University, Seoul 100715, Korea 3Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610064
Abstract：The hydrogen adsorption on the one and three Ni?decorated LiB (001) 2×2 surface is investigated by the first principles study. It is demonstrated that Ni atoms are preferentially adsorbed on the top B atom, and form a covalent bond of NiB and an ionic bond of NiLi on the surface. Four H2 molecules can adsorb on the one?Ni-decorated LiB (001) surface, and the average adsorption energy is in a range from -0.35 to -0.58 eV/H2. The charge population analysis shows that the dipole moments on the Ni decorated surface is responsible for the polarization and adsorption of H2. Then, we show that three Ni atoms can be decorated on the LiB (001) 2×2 surface, and form a Ni3B nano cluster on the surface, which agrees with experimental results. Three Ni-decorated LiB (001) can adsorb up to six H2 molecules, indicating that the Ni-decorated LiB (001) system might be a promising hydrogen storage material.
(Ab initio calculations of adsorbate structure and reactions)
引用本文:
. [J]. 中国物理快报, 2015, 32(5): 57302-057302.
ZHANG Fu-Chun, LIU Yang, ZHANG Wei-Bin. The First Principles Study of Hydrogen Adsorption on Ni-Decorated LiB (001) Surface. Chin. Phys. Lett., 2015, 32(5): 57302-057302.
2015, Vol. 32 
