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

页码：883 / 885

页数：3

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