Density Functional Theory and Grand Canonical Monte Carlo Simulations of the Hydrogen Storage Properties of Partially Truncated and Open Cage C60 Fullerenes

作     者：LI Xiao-Dong TANG Yong-Jian CHENG Xin-Lu ZHANG Hong 李晓东;唐永建;程新路;张红

作者机构：College of Physical Science and TechnologySichuan UniversityChengdu 610065 Research Center of Laser FusionChina Academy of Engineering PhysicsMianyang 621900 Institution of Atomic and Molecular PhysicsSichuan UniversityChengdu 610065 

出 版 物：《Chinese Physics Letters》 (中国物理快报（英文版）)

年 卷 期：2011年第28卷第11期

页      面：99-102页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学] 

基　　金：by the National Natural Science Foundation of China under Grant Nos 11074176 and 10976019 the Research Fund for the Doctoral Program of Higher Education of China under Grant No 20100181110080 

主　　题：material truncated adsorbed 

摘      要：The potential energies of H2 molecules with partially truncated and open cage C_(60) fullerenes,including C_(58),C_(55),C_(54)(I),C54(II)and C_(46),are investigated by means of the density functional theory *** energy barrier for one H2 molecule(with two postures)entering into the nanocage decreases from 435.59(513.45)kcal/mol to 3.64(¡2.06)kcal/mol with the increase of the truncated *** grand canonical Monte Carlo simulations reveal that each nanocage can accommodate only one H_(2) molecule inside its cavity at both 77K and 298 *** the other H2 molecules are adsorbed round the truncated pores outside the ***,the truncated C_(46) can store 2.28wt%H2 molecules at 77 ***,the truncating part of the C60 molecule may be a novel idea to explore C_(60) fullerene as a hydrogen storage material.