Computational study of hydrogen storage characteristics of covalent-bonded graphenes.
Computational study of hydrogen storage characteristics of covalent-bonded graphenes.
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DOI：
10.1021/ja0703527
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发表时间：
2007-07
影响因子：
15
通讯作者：
N. Park;Suklyun Hong;Gyubong Kim;S. Jhi
中科院分区：
文献类型：
--
作者：
N. Park;Suklyun Hong;Gyubong Kim;S. Jhi
我们用第一性原理计算研究了碳基三维固体结构--共价键石墨烯(CBGs)的储氢特性。用密度泛函方法和M&Plesset微扰方法计算表明，与孤立的石墨烯相比，CBGs中的H2分子结合能力更强，结合能提高了20%~150%左右，这在常温下的存储中是非常有前途的。我们还认为，适当大小的CBG可以有效地作为过渡金属分散的骨架。还研究了氢在分散在CBG中的金属原子上的吸附特性。
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 Møller-Plesset perturbation method, we show that H2 molecular binding in the CBGs is stronger than that on an isolated graphene with an increase of 20 to approximately 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.