Citation: HAN Bing, CHU Yue-Ying, ZHENG An-Min, DENG Fen. Adsorption Structure and Energy of Pyridine Confined inside Zeolite Pores[J]. Acta Physico-Chimica Sinica, ;2012, 28(02): 315-323. doi: 10.3866/PKU.WHXB201111232 shu

Adsorption Structure and Energy of Pyridine Confined inside Zeolite Pores

HAN Bing ^1,2 ,
CHU Yue-Ying ^1,2 ,
ZHENG An-Min ^1, ,
DENG Fen ^1,

1.
1. Wuhan Center for Magnetic Resonance, State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan 430071, P. R. China;
2. Graduate University of Chinese Academy of Sciences, Beijing 100049, P. R. China

Received Date: 9 October 2011
Available Online: 23 November 2011
Fund Project: 国家自然科学基金(21073228, 20933009, 20921004) (21073228, 20933009, 20921004)国家重点基础研究发展规划项目(973) (2009CB918600)资助 (973) (2009CB918600)

The performance of different exchange-correlation functionals for the description of the interaction of pyridine with different cluster models of ZSM-5 zeolite has been assessed. Theoretical calculations show that upon increasing the cluster model from 8T to 128T, the adsorption energy of pyridine in ZSM-5 zeolite increases gradually and reaches convergence by the 72T cluster model. On the basis of the 72T cluster model, the pyridine adsorption energy calculated with different functionals is further examined. Compared to the conventional functionals (B3LYP and M06-2X), the B97D functional which takes into account the dispersion correction provides calculated results that agree well with experimental data. The present results indicate that the B97D functional is suitable for studying long-range interactions in weakly interacting systems.
- Quantum chemical calculation,
- Zeolite,
- Confinement effect,
- Adsorption energy
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