Metal-decorated defective BN nanosheets as hydrogen storage materials

doi:10.1007/s11467-011-0170-7

Frontiers of Physics

2011, Vol. 6

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

RESEARCH ARTICLE

本期目录

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.

Key words： BN nanosheets hydrogen storage first principles

收稿日期: 2010-10-28 出版日期: 2011-06-05

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

引用本文:

. Metal-decorated defective BN nanosheets as hydrogen storage materials[J]. Frontiers of Physics, 2011, 6(2): 224-230.
Ming LI (李明), Ya-fei LI (李亚飞), Zhen ZHOU (周震), Pan-wen SHEN (申泮文). Metal-decorated defective BN nanosheets as hydrogen storage materials. Front. Phys. , 2011, 6(2): 224-230.

链接本文:

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

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