物理化学学报2011，Vol.27Issue(7)：1647-1653,7.
氢气在Na-MAZ和Li-MAZ沸石原子簇上的吸附
Hydrogen Adsorption on Zeolite Na-MAZ and Li-MAZ Clusters
摘要
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-BurkeErnzerhof (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.关键词
MAZ沸石/氢气/吸附/密度泛函理论/广义梯度近似Key words
Zeolite MAZ/ Hydrogen/ Adsorption/ Density functional theory/ Generalized gradient approximation分类
化学化工引用本文复制引用
梁建明,章日光,赵强,董晋湘,王宝俊,李晋平..氢气在Na-MAZ和Li-MAZ沸石原子簇上的吸附[J].物理化学学报,2011,27(7):1647-1653,7.基金项目
国家自然科学基金(20871090,20976115,20906066)资助项目 （20871090,20976115,20906066）
