AFS和AST沸石储氢特性的计算机模拟研究

Simulation of hydrogen adsorption in AFS and AST molecular sieves

储氢特性的模拟可以加深对现有储氢系统的认识,促进新材料的设计,并预测新材料的性能;模拟可以提供定量数据,作为一些困难及昂贵实验的替代选择.采用巨正则蒙特卡罗方法模拟了氢气在沸石中的吸附行为,并采用SAITO-FOLEY微孔分析方法,分析了沸石结构对储氢量大小的影响,总结了影响储氢量大小的物理因素.

The adsorption of hydrogen in AFS and AST molecular sieves are studied using Grand canoni- cal Monte Carlo （GCMC） technique in this paper. SAITO-FOLEY（SF）method was employed to analyzed the physical reasons which affect the storage of hydrogen. The work in this paper facilitates to direct rational design and synthesis of the materials which apply to storage of hydrogen, and provide a powerful theoretical support to improve the hydrogen storage capability of the materials.