Acta Phys. -Chim. Sin. ›› 2012, Vol. 28 ›› Issue (02): 315-323.doi: 10.3866/PKU.WHXB201111232


Adsorption Structure and Energy of Pyridine Confined inside Zeolite Pores

HAN Bing1,2, CHU Yue-Ying1,2, ZHENG An-Min1, DENG Feng1   

  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:2011-10-09 Revised:2011-11-17 Published:2012-01-11
  • Contact: ZHENG An-Min, DENG Feng;
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (21073228, 20933009, 20921004) and National Key Basic Research Program of China (973) (2009CB918600).

Abstract: 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.

Key words: Quantum chemical calculation, Zeolite, Confinement effect, Adsorption energy