Journal
APPLIED SURFACE SCIENCE
Volume 263, Issue -, Pages 182-186Publisher
ELSEVIER
DOI: 10.1016/j.apsusc.2012.09.024
Keywords
Hydrogen storage; Adsorption energy; Nanostructure
Categories
Funding
- NSF of China [10974182, 10874154]
- Innovation Scientists and Technicians Troop Construction Projects (ISTTCP) of Henan Province
- Program for Science and Technology Innovation Talents in University (HASTIT) of Henan Province
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Ab initio first-principles calculations are carried out to investigate Ti (Sc)-decorated two-dimensional boron-carbon-nitride (BC2N) sheets for their application as hydrogen storage materials. The results show that with four H-2 molecules attached to per metal atom the Ti (Sc)-decorated BC2N can store up to 7.6 wt% (7.8 wt%) of hydrogen in molecular form. The Kubas interaction and the polarization mechanism lead to the adsorption energy within the range of 0.4-0.56 eV/H-2 (0.13-0.27 eV/H-2), which is suitable for ambient temperature hydrogen storage. (C) 2012 Elsevier B. V. All rights reserved.
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