Citation: LIANG Jian-Ming, ZHANG Ri-Guang, ZHAO Qiang, DONG Jin-Xiang, WANG Bao-Jun, LI Jin-Ping. Hydrogen Adsorption on Zeolite Na-MAZ and Li-MAZ Clusters[J]. Acta Physico-Chimica Sinica, ;2011, 27(07): 1647-1653. doi: 10.3866/PKU.WHXB20110714 shu

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

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 Date: 20 January 2011
Available Online: 23 May 2011
Fund Project: 国家自然科学基金(20871090, 20976115, 20906066)资助项目 (20871090, 20976115, 20906066)

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.
- Zeolite MAZ,
- Hydrogen,
- Adsorption,
- Density functional theory,
- Generalized gradient approximation
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