Metal-decorated defective BN nanosheets as hydrogen storage materials

doi:10.1007/s11467-011-0170-7

Front. Phys.

2011, Vol. 6

Issue (2) : 224-230 https://doi.org/10.1007/s11467-011-0170-7

RESEARCH ARTICLE

Metal-decorated defective BN nanosheets as hydrogen storage materials

Ming LI (李明)^1,2, Ya-fei LI (李亚飞)², Zhen ZHOU (周震)²(

), Pan-wen SHEN (申泮文)²

1. College of Chemical Engineering and Biological Technology, Hebei Polytechnic University, Tangshan 063009, China; 2. Institute of New Energy Material Chemistry, Key Laboratory of Advanced Energy Materials Chemistry (Ministry of Education), Nankai University, Tianjin 300071, China

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Abstract

Density functional theory computations were performed to investigate hydrogen adsorption in metaldecorated defective BN nanosheets. The binding energies of Ca and Sc on pristine BN nanosheets are much lower than the corresponding cohesive energies of the bulk metals; however, B vacancies in BN nanosheets enhance the binding of Ca and Sc atoms dramatically and avoid the clustering of the metal atoms on the surface of BN nanosheets. Ca and Sc strongly bind to defective BN nanosheets due to charge transfer between metal atoms and BN nanosheets. Sc-decorated BN nanosheets with B vacancies demonstrate promising hydrogen adsorption performances with a hydrogen adsorption energy of -0.19～ -0.35 eV/H₂.

Keywords BN nanosheets hydrogen storage first principles

Corresponding Author(s): Zhen ZHOU (周震),Email:zhouzhen@nankai.edu.cn

Issue Date: 05 June 2011

Cite this article:

Ming LI (李明),Ya-fei LI (李亚飞),Zhen ZHOU (周震), et al. Metal-decorated defective BN nanosheets as hydrogen storage materials[J]. Front. Phys. , 2011, 6(2): 224-230.

URL:

https://academic.hep.com.cn/fop/EN/10.1007/s11467-011-0170-7
https://academic.hep.com.cn/fop/EN/Y2011/V6/I2/224

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