期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 5, 期 2, 页码 374-379出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct800373g
关键词
-
资金
- National Natural Science Foundation of China [NSFC-10744006, NSFC-10874007]
- U.S. Department of Energy
First principles calculations based on gradient corrected density functional theory and molecular dynamics simulations of Ca decorated fullerene yield some novel results: (1) C-60 fullerene decorated with 32 Ca atoms on each of its 20 hexagonal and 12 pentagonal faces is extremely stable. Unlike transition metal atoms that tend to cluster on a fullerene surface, Ca atoms remain isolated even at high temperatures. (2) C60Ca32 can absorb up to 62 H-2 molecules in two layers. The first 30 H-2 molecules dissociate and bind atomically on the 60 triangular faces of the fullerene with an average binding energy of 0.45 eV/H, while the remaining 32 H-2 molecules bind on the second layer quasi-molecularly with an average binding energy of 0.11 eV/H-2. These binding energies are ideal for Ca coated C-60 to operate as a hydrogen storage material at near ambient temperatures with fast kinetics. (3) The gravimetric density of this hydrogen storage material can reach 6.2 wt %. Simple model calculations show that this density is the limiting value for higher fullerenes.
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