期刊
SCIENTIFIC REPORTS
卷 5, 期 -, 页码 -出版社
NATURE PUBLISHING GROUP
DOI: 10.1038/srep16797
关键词
-
资金
- Ministry of Science and Technology, Taiwan [MOST 104-2113-M-011-002, MOST 103-2219-M-011-002]
We proposed a new solid state material for hydrogen storage, which consists of a combination of both transition and alkaline earth metal atoms decorating a boron-doped graphene surface. Hydrogen adsorption and desorption on this material was investigated using density functional theory calculations. We find that the diffusion barriers for H atom migration and desorption energies are lower than for the previously designed mediums and the proposed medium can reach the gravimetric capacity of similar to 6.5 wt % hydrogen, which is much higher than the DOE target for the year 2015. Molecular Dynamics simulations show that metal atoms are stably adsorbed on the B doped graphene surface without clustering, which will enhance the hydrogen storage capacity.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据