Molecular simulation of hydrogen storage in ion-exchanged Mazzite and Levyne zeolites

作者：Liang Jianming; Zhang Riguang; Zhao Qiang; Dong Jinxiang; Wang Baojun^*; Li Jinping

来源：Computational and Theoretical Chemistry, 2012, 980: 1-6.

DOI：10.1016/j.comptc.2011.10.027

• Hydrogen storage
• Zeolite Mazzite
• Zeolite Levyne
• GCMC

The ion-exchanged zeolites Mazzite and Levyne with alkali metal cation (Na+), acid proton (H+) and alkaline earth metal cation (Ca2+), have been used to analyze the effect of framework structures, micropore volume, pore sizes and exchangeable cations on hydrogen storage at different temperatures and pressures using the grand canonical Monte Carlo (GCMC) method. The simulation data clearly show that a larger micropore volume and a suitable pore size near to the kinetic diameter of a hydrogen molecule are the main factors affecting the hydrogen storage capacity. In addition, choosing an appropriate exchangeable cation could also produce a strong electric field and encapsulate hydrogen in the small cages, which would be beneficial for hydrogen storage.

• 出版日期2012-1-15
• 单位太原理工大学