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

科研成果: 期刊稿件 › 文章 › 同行评审

10 引用（Scopus）

摘要

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.

源语言	英语
页（从-至）	126-129
页数	4
期刊	Journal of Solid State Chemistry
卷	190
DOI	https://doi.org/10.1016/j.jssc.2012.02.032
出版状态	已出版 - 6月 2012
已对外发布	是

访问文件

10.1016/j.jssc.2012.02.032

其它文件与链接

链接到 Scopus 的出版物

引用此

@article{4a2b4e6d9c874b848329e840525f0ca0,

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",

author = "Guo, {Y. H.} and B. Xu and Xia, {Y. D.} and J. Yin and Liu, {Z. G.}",

year = "2012",

month = jun,

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

language = "英语",

volume = "190",

pages = "126--129",

journal = "Journal of Solid State Chemistry",

issn = "0022-4596",

publisher = "Academic Press Inc.",

}

TY - JOUR

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

UR - http://www.scopus.com/inward/record.url?scp=84862796935&partnerID=8YFLogxK

U2 - 10.1016/j.jssc.2012.02.032

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

摘要

访问文件

其它文件与链接

指纹

引用此

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