Open AccessCalculations of the hydrogen storage of the boron carbon Fullerefle C18B2M(M=Li, Ti, Fe)
Author(s) -
Chunmei Tang,
Wang Cheng-Ji,
Gao Feng-Zhi,
Yijie Zhang,
Yang Xu,
Gong Jiang-Feng
Publication year - 2015
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.64.096103
Subject(s) - adsorption , hydrogen storage , materials science , hydrogen , alkali metal , boron , binding energy , atom (system on chip) , metal , density functional theory , molecule , ion , carbon fibers , transition metal , chemistry , atomic physics , computational chemistry , physics , catalysis , metallurgy , organic chemistry , composite number , computer science , composite material , embedded system
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) fullerefles. 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 reflersible 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 reflersible hydrogen storage.