First-principles study of hydrogen storage on Ti-decorated B 2C sheet

Y. H. Guo; B. Xu; Y. D. Xia; J. Yin; Z. G. Liu

doi:10.1016/j.jssc.2012.02.032

First-principles study of hydrogen storage on Ti-decorated B ₂C sheet

Y. H. Guo, B. Xu, Y. D. Xia, J. Yin, Z. G. Liu

Nanjing University

Research output: Contribution to journal › Article › peer-review

10 Scopus citations

Abstract

The hydrogen storage capacity of Ti decorated B ₂C sheet has been investigated by first-principles plane-wave calculation. It is revealed that a single Ti atom adsorbed on the B ₂C sheet can strongly bind up to four hydrogen molecules. The adsorption energy is in the range of -0.36-0.82 eV/H ₂, which is suitable for ambient temperature hydrogen storage. Considering the fact that Ti can be loaded on both sides of B ₂C sheet, corresponding gravimetric storage capacity of Ti/B ₂C system was also calculated and it can reach to about 7.0 wt%, exceeding the minimum requirement of 6.0 wt% for applications.

Original language	English
Pages (from-to)	126-129
Number of pages	4
Journal	Journal of Solid State Chemistry
Volume	190
DOIs	https://doi.org/10.1016/j.jssc.2012.02.032
State	Published - Jun 2012
Externally published	Yes

Keywords

Adsorption energy
B C sheet
Binding mechanism
Hydrogen storage

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10.1016/j.jssc.2012.02.032

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title = "First-principles study of hydrogen storage on Ti-decorated B 2C sheet",

abstract = "The hydrogen storage capacity of Ti decorated B 2C sheet has been investigated by first-principles plane-wave calculation. It is revealed that a single Ti atom adsorbed on the B 2C sheet can strongly bind up to four hydrogen molecules. The adsorption energy is in the range of -0.36-0.82 eV/H 2, which is suitable for ambient temperature hydrogen storage. Considering the fact that Ti can be loaded on both sides of B 2C sheet, corresponding gravimetric storage capacity of Ti/B 2C system was also calculated and it can reach to about 7.0 wt%, exceeding the minimum requirement of 6.0 wt% for applications.",

keywords = "Adsorption energy, B C sheet, Binding mechanism, Hydrogen storage",

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doi = "10.1016/j.jssc.2012.02.032",

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volume = "190",

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T1 - First-principles study of hydrogen storage on Ti-decorated B 2C sheet

AU - Guo, Y. H.

AU - Xu, B.

AU - Xia, Y. D.

AU - Yin, J.

AU - Liu, Z. G.

PY - 2012/6

Y1 - 2012/6

N2 - The hydrogen storage capacity of Ti decorated B 2C sheet has been investigated by first-principles plane-wave calculation. It is revealed that a single Ti atom adsorbed on the B 2C sheet can strongly bind up to four hydrogen molecules. The adsorption energy is in the range of -0.36-0.82 eV/H 2, which is suitable for ambient temperature hydrogen storage. Considering the fact that Ti can be loaded on both sides of B 2C sheet, corresponding gravimetric storage capacity of Ti/B 2C system was also calculated and it can reach to about 7.0 wt%, exceeding the minimum requirement of 6.0 wt% for applications.

AB - The hydrogen storage capacity of Ti decorated B 2C sheet has been investigated by first-principles plane-wave calculation. It is revealed that a single Ti atom adsorbed on the B 2C sheet can strongly bind up to four hydrogen molecules. The adsorption energy is in the range of -0.36-0.82 eV/H 2, which is suitable for ambient temperature hydrogen storage. Considering the fact that Ti can be loaded on both sides of B 2C sheet, corresponding gravimetric storage capacity of Ti/B 2C system was also calculated and it can reach to about 7.0 wt%, exceeding the minimum requirement of 6.0 wt% for applications.

KW - Adsorption energy

KW - B C sheet

KW - Binding mechanism

KW - Hydrogen storage

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DO - 10.1016/j.jssc.2012.02.032

M3 - 文章

AN - SCOPUS:84862796935

SN - 0022-4596

VL - 190

SP - 126

EP - 129

JO - Journal of Solid State Chemistry

JF - Journal of Solid State Chemistry

ER -

First-principles study of hydrogen storage on Ti-decorated B ₂C sheet

Abstract

Keywords

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