富勒烯
氢气储存
重量分析
结合能
分子
密度泛函理论
星团(航天器)
材料科学
富勒烯化学
化学物理
限制
氢
结晶学
计算化学
内面体富勒烯
分子动力学
化学
原子物理学
有机化学
物理
工程类
机械工程
计算机科学
程序设计语言
作者
Qian Wang,Qiang Sun,P. Jena,Yoshiyuki Kawazoe
摘要
First principles calculations based on gradient corrected density functional theory and molecular dynamics simulations of Ca decorated fullerene yield some novel results: (1) C60 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 H2 molecules in two layers. The first 30 H2 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 H2 molecules bind on the second layer quasi-molecularly with an average binding energy of 0.11 eV/H2. These binding energies are ideal for Ca coated C60 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.
科研通智能强力驱动
Strongly Powered by AbleSci AI