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Title: First-principles study of hydrogen storage on Ti-decorated B{sub 2}C sheet

Abstract

The hydrogen storage capacity of Ti decorated B{sub 2}C sheet has been investigated by first-principles plane-wave calculation. It is revealed that a single Ti atom adsorbed on the B{sub 2}C sheet can strongly bind up to four hydrogen molecules. The adsorption energy is in the range of -0.36--0.82 eV/H{sub 2}, which is suitable for ambient temperature hydrogen storage. Considering the fact that Ti can be loaded on both sides of B{sub 2}C sheet, corresponding gravimetric storage capacity of Ti/B{sub 2}C system was also calculated and it can reach to about 7.0 wt%, exceeding the minimum requirement of 6.0 wt% for applications. - Graphical abstract: We investigated the hydrogen storage capacity of Ti decorated B{sub 2}C sheet. The most favorable adsorption geometries for every number of hydrogen molecules on Ti/B{sub 2}C complex are given in the figure. Highlights: Black-Right-Pointing-Pointer Ti decorated B{sub 2}C sheet serve as hydrogen storage medium. Black-Right-Pointing-Pointer A single Ti atom adsorbed on the B{sub 2}C sheet can strongly bind up to four hydrogen molecules. Black-Right-Pointing-Pointer The adsorption energy is in moderate range of -0.36--0.82 eV/H{sub 2}.

Authors:
; ; ;  [1];  [1]
  1. Department of Materials Science and Engineering and National Laboratory of Solid State Microstructures, Nanjing University, Nanjing 210093 (China)
Publication Date:
OSTI Identifier:
22012135
Resource Type:
Journal Article
Journal Name:
Journal of Solid State Chemistry
Additional Journal Information:
Journal Volume: . 190; Other Information: Copyright (c) 2012 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0022-4596
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE; ADSORPTION; AMBIENT TEMPERATURE; HYDROGEN; HYDROGEN STORAGE; SHEETS; WAVE PROPAGATION

Citation Formats

Guo, Y.H., Xu, B., Xia, Y.D., Yin, J., and Liu, Z.G., E-mail: liuzg@nju.edu.cn. First-principles study of hydrogen storage on Ti-decorated B{sub 2}C sheet. United States: N. p., 2012. Web. doi:10.1016/J.JSSC.2012.02.032.
Guo, Y.H., Xu, B., Xia, Y.D., Yin, J., & Liu, Z.G., E-mail: liuzg@nju.edu.cn. First-principles study of hydrogen storage on Ti-decorated B{sub 2}C sheet. United States. doi:10.1016/J.JSSC.2012.02.032.
Guo, Y.H., Xu, B., Xia, Y.D., Yin, J., and Liu, Z.G., E-mail: liuzg@nju.edu.cn. Fri . "First-principles study of hydrogen storage on Ti-decorated B{sub 2}C sheet". United States. doi:10.1016/J.JSSC.2012.02.032.
@article{osti_22012135,
title = {First-principles study of hydrogen storage on Ti-decorated B{sub 2}C sheet},
author = {Guo, Y.H. and Xu, B. and Xia, Y.D. and Yin, J. and Liu, Z.G., E-mail: liuzg@nju.edu.cn},
abstractNote = {The hydrogen storage capacity of Ti decorated B{sub 2}C sheet has been investigated by first-principles plane-wave calculation. It is revealed that a single Ti atom adsorbed on the B{sub 2}C sheet can strongly bind up to four hydrogen molecules. The adsorption energy is in the range of -0.36--0.82 eV/H{sub 2}, which is suitable for ambient temperature hydrogen storage. Considering the fact that Ti can be loaded on both sides of B{sub 2}C sheet, corresponding gravimetric storage capacity of Ti/B{sub 2}C system was also calculated and it can reach to about 7.0 wt%, exceeding the minimum requirement of 6.0 wt% for applications. - Graphical abstract: We investigated the hydrogen storage capacity of Ti decorated B{sub 2}C sheet. The most favorable adsorption geometries for every number of hydrogen molecules on Ti/B{sub 2}C complex are given in the figure. Highlights: Black-Right-Pointing-Pointer Ti decorated B{sub 2}C sheet serve as hydrogen storage medium. Black-Right-Pointing-Pointer A single Ti atom adsorbed on the B{sub 2}C sheet can strongly bind up to four hydrogen molecules. Black-Right-Pointing-Pointer The adsorption energy is in moderate range of -0.36--0.82 eV/H{sub 2}.},
doi = {10.1016/J.JSSC.2012.02.032},
journal = {Journal of Solid State Chemistry},
issn = {0022-4596},
number = ,
volume = . 190,
place = {United States},
year = {2012},
month = {6}
}