Hydrogen Storage Capacity of C120 Nanocapsules： Density Functional Theory Based Treatments  

作　　者：M.D. Ganji Gh. Valizadeh M. Jahan-tigh 

机构地区：[1]Department of Chemistry, Islamic Azad University, Ghaemshahr Branch, Mazandaran, Iran

出　　处：《Communications in Theoretical Physics》2011年第3期519-526,共8页理论物理通讯（英文版）

摘　　要：The adsorption of hydrogen molecule on the external surface of pure 0120 nanocapsule and endohedrallyH2 @C120 complex has been examined using the density functional theory calculations. Several different bonding configu- rations are considered for the hydrogen molecule approaching the outer surface of the considered nanocages. It has been found that the adsorbed H2 molecule bound weakly to the outer surface of the pure C1~0 nanocapsules in agreement with the recent experimental and theoretical results while, it prefers to be adsorbed rather strongly on the side wall of the endohedrally /-/2@C120 complex. The adsorption of a single layer and bi-layer of two tt2 molecules on the most stable states of the considered H2@C120 complex appears to be feasible, although the molecules of the second layer are weakly bound. Furthermore, it is found that the formation of 100% coverage is favorable thermodynamically, which corresponds to about 20% by weight storage of 1-12 molecules. Thus, surprisingly, we arrive at the prediction that the C120 nanocapsules can be implemented as a novel material for energy storage.

关 键 词：adsorption ENCAPSULATION hydrogen storages carbon nanocapsule ab initio calculations 

分 类 号：O641.121[理学—物理化学] TB383[理学—化学]