Carbon doped boron nitride cages as competitive candidates for hydrogen storage materials

被引：38
|
作者：
Wu, H. Y. [1 ]
Fan, X. F. [1 ]
Kuo, Jer-Lai [1 ,3 ]
Deng, Wei-Qiao [2 ]
机构：
[1] Nanyang Technol Univ, Sch Phys & Math Sci, Div Phys & Appl Phys, Singapore 637371, Singapore
[2] Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
[3] Acad Sinica, Inst Atom & Mol Sci, Taipei 106, Taiwan
来源：
CHEMICAL COMMUNICATIONS | 2010年 / 46卷 / 06期
关键词：
METAL-ORGANIC FRAMEWORKS; CLUSTER CALCULATION; NANOCAGE CLUSTERS; ADSORPTION; NANOTUBES; FULLERENES; STABILITY; ENERGY;
D O I：
10.1039/b911503j
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
By the incorporation of C atoms into (BN)(12) fullerene, our theoretical investigation shows that carbon doped boron nitride cages (BNC) can achieve a high hydrogen storage amount of 7.43 wt%, and dehydrogenation of the corresponding BNC hydrides (BNCH) is thermodynamically favored for practical applications of hydrogen energy, making BNC competitive candidates for hydrogen storage materials.
引用
收藏
页码：883 / 885
页数：3
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