Acta Phys. -Chim. Sin. ›› 2009, Vol. 25 ›› Issue (01): 91-96.doi: 10.3866/PKU.WHXB20090116

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NOx Adsorption in [Ag]-AlMOR Molecular Sieve

LIU Jie-Xiang; WEI Xian; ZHANG Xiao-Guang; WANG Gui-Xiang; HAN En-Shan; WANG Jian-Guo   

  1. School of Chemical Engineering, Hebei University of Technology, Tianjin 300130, P. R. China; State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan 030001, P. R. China; College of Chemistry, Nankai University, Tianjin 300071, P. R. China
  • Received:2008-06-02 Revised:2008-09-23 Published:2008-12-31
  • Contact: LIU Jie-Xiang

Abstract: NOx adsorption in [Ag]-AlMOR molecular sieve was investigated by using density functional theory (DFT) with the generalized gradient approximation (GGA) method and the Becke exchange plus Lee-Yang-Parr correlation (BLYP)level as well as the DNDbasis set of the Dmol3module. Equilibriumstructure parameters, adsorption energies, and vibrational frequencies were obtained and compared. Results showed that the interaction between NOx and [Ag]-AlMOR was dominated by the action between the lone electron pair of N or O of NOx and Ag+. Calculated adsorption energies indicated that η1-N mode was more stable than η1-O mode. In the η1-N mode, adsorption energy values of NOx in [Ag]-AlMOR followed the order: NO>NO2>N2O. The trend of N—O and N—N bond vibrational frequencies in [Ag]-AlMOR complexes compared to free NOx were in line with the changes of N—O and N—N bond distances. The resistance of [Ag]-AlMOR to SO2, H2O, and O2 was also studied and analyzed.

Key words: Nitrogen oxide, Mordenite, Silver, Adsorption, Density functional theory


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