物理化学学报2012，Vol.28Issue(2)：315-323,9.DOI:10.3866/PKU.WHXB201111232
分子筛限域孔道中吡啶的吸附结构和能量
Adsorption Structure and Energy of Pyridine Confined inside Zeolite Pores
摘要
Abstract
The performance of different exchange-correlation functional 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 functional 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.关键词
量子化学计算/分子筛/限域效应/吸附能Key words
Quantum chemical calculation/Zeolite/Confinement effect/Adsorption energy分类
化学化工引用本文复制引用
韩冰,褚月英,郑安民,邓风..分子筛限域孔道中吡啶的吸附结构和能量[J].物理化学学报,2012,28(2):315-323,9.基金项目
国家自然科学基金(21073228,20933009,20921004)及国家重点基础研究发展规划项目(973) (2009CB918600)资助 （21073228,20933009,20921004）
