A first-principle study of calcium-decorated BC sub(2)N sheet doped by boron or carbon for high hydrogen storage

Hydrogen adsorption and storage on calcium-decorated BC sub(2)N sheets doped by Boron or Carbon were investigated using the first-principles calculations. Unlike the weak bond between Ca atoms and pristine BC sub(2)N, doping boron or carbon atoms on BC sub(2)N sheet can significantly strengthen the...

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Bibliographic Details
Published in:International journal of hydrogen energy 2014-06, Vol.39 (17), p.9307-9320
Main Authors: Qiu, Nian-xiang, Tian, Zhi-yue, Guo, Yong, Zhang, Cheng-hua, Luo, Yan-ping, Xue, Ying
Format: Article
Language:English
Subjects:
Adsorption
Boron
Carbon
Chemical bonds
Decoration
Hydrogen storage
Hydrogen storage materials
Hydrogen-based energy
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Summary:Hydrogen adsorption and storage on calcium-decorated BC sub(2)N sheets doped by Boron or Carbon were investigated using the first-principles calculations. Unlike the weak bond between Ca atoms and pristine BC sub(2)N, doping boron or carbon atoms on BC sub(2)N sheet can significantly strengthen the Ca atoms on the BC sub(2)N, especially for BC sub(2)NB sub(C) and BC sub(2)NC sub(N). It is observed that Ca decorated BC sub(2)NB sub(C) and BC sub(2)NC sub(N) possess strong donation and back-donation of Ca with the sheets, which is responsible for enhanced binding energy to eliminate the clustering problem. Up to four hydrogen molecules can stably attach to a Ca atom with an average adsorption energy of similar to 0.3 eV, which is in the range that permits hydrogen recycling at ambient conditions. The Ca decorated BC sub(2)NB sub(C) and BC sub(2)NC sub(N) complexes can work as high-capacity hydrogen storage materials with the practical usable capacities of 8.36 wt% and 8.38 wt%, respectively.
ISSN:0360-3199
DOI:10.1016/j.ijhydene.2014.04.063