Computational study of hydrogen storage characteristics of covalent-bonded graphenes

被引：151

作者：

Park, Noejung ^{[1
]}

Hong, Suklyun

Kim, Gyubong

Jhi, Seung-Hoon

机构：

[1] Dankook Univ, Dept Appl Phys, Seoul 140714, South Korea

[2] Sejong Univ, Dept Phys, Seoul 143747, South Korea

[3] Sejong Univ, Inst Fundamental Phys, Seoul 143747, South Korea

[4] Pohang Univ Sci & Technol, Dept Phys, Pohang 790784, South Korea

[5] Pohang Univ Sci & Technol, Pohang Ctr theoret Phys, Pohang 790784, South Korea

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2007年 / 129卷 / 29期

关键词：

D O I：

10.1021/ja0703527

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We performed first-principles calculations to investigate the hydrogen storage characteristics of carbon-based 3-D solid structures, called covalently bonded graphenes (CBGs). Using the density functional method and the Moller-Plesset perturbation method, we show that H-2 molecular binding in the CBGs is stronger than that on an isolated graphene with an increase of 20 to similar to 150% in binding energy, which is very promising for storage at ambient conditions. We also suggest that the CBGs of appropriate size can effectively work as frameworks for transition metal dispersion. The adsorption properties of hydrogen on the metal atoms dispersed inside the CBGs are also presented.

引用

页码：8999 / 9003

页数：5

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