Effects of Mg Substitution on Structure and Hydrogen Storage of LiBH4(010) Surface

doi:10.7503/cjcu20130177

Abstract

Abstract:

The geometry, electronic structure, dehydrogenation energy and hydrogen atom migration on the clean and Mg doped LiBH₄(010) surfaces were studied with first-principles calculations based on density functional theory(DFT). The lengths of B-H bond increase, and H atoms are easy to dissociate. Based on the H1 vacancy, we found that the presence of H vacancy is helpful to the formation of other kinds of H vacancy. Electronic structure reveals that the B-H bonds are weakened. By calculating the diffusion pathway of H atom from one [BH₄] to the nearby [BH₄] on the clean and Mg doped LiBH₄(010) surfaces, we find that the migration barrier energy comes down from 4.03 eV to 3.09 eV. This indicates that the H atoms are easier to diffuse on the Mg doped LiBH₄(010) surface.

Key words: LiBH₄, Hydrogen storage, Dehydrogenation, Diffusion, First-principle calculation

CLC Number:

O641

TrendMD:

GONG Xue-Jing, CHENG Li-Ping, XU Bao-En, ZENG Yan-Li, LI Xiao-Yan, MENG Ling-Peng. Effects of Mg Substitution on Structure and Hydrogen Storage of LiBH₄(010) Surface[J]. Chem. J. Chinese Universities, 2013, 34(8): 1929.

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Effects of Mg Substitution on Structure and Hydrogen Storage of LiBH₄(010) Surface

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