物理学报Issue(9)：1-9,9.DOI:10.7498/aps.64.096103
碳硼富勒烯衍生物C18B2M（M=Li，Ti，Fe）的储氢性能计算研究∗
Calculations of the hydrogen storage of the b oron carbon Fullerene C18B2M (M =Li, Ti, Fe)
摘要
Abstract
The generalized gradient approximation of density functional theory is applied to study the hydrogen storage capacity of the alkali metal atom Li, transition metal atoms Ti and Fe decorated C18B2M (M =Li, Ti, Fe) fullerenes. It is found that the metal is bonding to C18B2 stronger than to C20. When the average adsorption energy of C18B2Li-nH2 is low, and the binding of H2 to C18B2Fe is too strong, C18B2Ti-nH2 has the average adsorption energy between 0.45—0.59 eV, which is in the range from 0.2 to 0.6 eV, so it can realize the reversible adsorption of H2. A maximum number of H2 adsorbed on to C20B2M (M =Li, Ti, Fe) should be 4, 6, and 4, for Li, Ti, and Fe respectively;this agrees well with the 18 electronic rule. C18B2Li adsorbs H2 molecules mainly through the static electronic field formed by Li ions, while C18B2Ti and C18B2Fe adsorb H2 mainly through the Kubas interaction. Therefore, C18B2Ti can not only adsorb more H2 molecules, but also realize the reversible hydrogen storage.关键词
C20/C18B2/储氢性能/密度泛函理论Key words
C20/C18B2/hydrogen storage/density functional引用本文复制引用
唐春梅,王成杰,高凤志,张轶杰,徐燕,巩江峰..碳硼富勒烯衍生物C18B2M（M=Li，Ti，Fe）的储氢性能计算研究∗[J].物理学报,2015,(9):1-9,9.基金项目
国家自然科学基金(批准号:11104062,10947132)和河海大学创新训练项目(批准号:2014102941048,201410294035X)资助的课题.* Project supported by the National Natural Science Foundation of China (Grant Nos.11104062,10947132), and the Hohai University Innovation Training Project, China (Grant Nos.2014102941048,201410294035X) （批准号:11104062,10947132）
