Acta Phys. -Chim. Sin. ›› 2011, Vol. 27 ›› Issue (07): 1647-1653.doi: 10.3866/PKU.WHXB20110714

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

Hydrogen Adsorption on Zeolite Na-MAZ and Li-MAZ Clusters

LIANG Jian-Ming1, ZHANG Ri-Guang2, ZHAO Qiang1, DONG Jin-Xiang1, WANG Bao-Jun2, LI Jin-Ping1   

  1. 1. Research Institute of Special Chemicals, Taiyuan University of Technology, Taiyuan 030024, P. R. China;
    2. Key Laboratory of Coal Science and Technology, Ministry of Education and Shanxi Province, Taiyuan University of Technology, Taiyuan 030024, P. R. China
  • Received:2011-01-20 Revised:2011-05-09 Published:2011-06-28
  • Contact: WANG Bao-Jun, LI Jin-Ping E-mail:wangbaojun@tyut.edu.cn; jpli211@hotmail.com
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (20871090, 20976115, 20906066).

Abstract:

Hydrogen adsorption on zeolite Na-MAZ and Li-MAZ clusters was investigated using density functional theory (DFT) with the generalized gradient approximation (GGA) of the Perdew-Burke- Ernzerhof (PBE) exchange-correction functional and the double numerical plus polarization (DNP) basis set. Equilibrium structural parameters, vibration frequencies, and adsorption energies were obtained and compared. The calculated results show that four stable adsorption sites are present on zeolite MAZ. They are designated SI′, SI″, SII′, and SII″, respectively. The most stable adsorption structure was hydrogen on the SII″ site of zeolite Na-MAZ and the hydrogen on the SI″ and SII″ sites of zeolite Li-MAZ were the most stable. We also found that larger adsorption energies indicate longer H―H bond distances and a lower vibration frequency shift. The adsorption ability of zeolite Li-MAZ toward hydrogen is stronger than that of zeolite Na-MAZ. Zeolite Li-MAZ has a higher theoretical hydrogen storage capacity and it may be a potential hydrogen storage material.

Key words: Zeolite MAZ, Hydrogen, Adsorption, Density functional theory, Generalized gradient approximation

MSC2000: 

  • O641