氢气分子在沸石中的吸附模拟研究

Simulation of hydrogen adsorption in molecular sieves

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Dubinin-Astakhov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.该工作有利于指导合理的设计与合成储存材料,为改善材料储氢能力提供了有力的理论支撑.

The adsorption of hydrogen in AFS and AST molecular sieves are studied using grand canonical Monte Carlo （GCMC） technique in this paper. Dubinin-Astakhov（DA）method was employed to analyzed the physical reasons which affect the storage of hydrogen. The work in this paper facilitates 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.