NOx分子在[Ag]-MAPO-5 (M=Si, Ti) 分子筛中的吸附

doi:10.3866/PKU.WHXB20101013

Abstract

Abstract:

NO_x adsorption in silver-exchanged aluminophosphate molecular sieves ([Ag]-SAPO-5 and [Ag]-TAPO-5) was investigated using the density functional theory (DFT). Equilibrium structure parameters and adsorption energies were obtained and compared. The results indicated that the η¹-N mode was more stable than the η¹-O mode. The adsorption energy values of NO_x followed the order: NO₂>NO>N₂O. Compared to the free gas state, the bond parameters of NO and NO₂ in the adsorbed state changed more than that of N₂O in [Ag]-SAPO-5 and [Ag]-TAPO-5. Moreover, [Ag]-SAPO-5 and [Ag]-TAPO-5 had a higher activation for the NO_x molecule compared to [Ag]-AlMOR. The resistance capabilities of [Ag]-SAPO-5 and [Ag]-TAPO-5 to SO₂,H₂O, and O₂ were also studied and analyzed. In addition, the interaction mechanism of NO_x in silver-exchanged aluminophosphate molecular sieves was investigated using natural bond orbital (NBO) analysis.

Key words: Nitrogen oxide, Aluminophosphate molecular sieves, Silver, Adsorption, Density functional theory

LIU Jie-Xiang, ZHANG Xiao-Guang, DUAN Zhong-Yu, LIU Xiao-Li. NO_x Molecule Adsorption in [Ag]-MAPO-5 (M=Si, Ti)Molecular Sieves[J]. Acta Phys. -Chim. Sin. 2010, 26(10), 2679-2685. doi: 10.3866/PKU.WHXB20101013

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NO_x Molecule Adsorption in [Ag]-MAPO-5 (M=Si, Ti)Molecular Sieves

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NO_x Molecule Adsorption in [Ag]-MAPO-5 (M=Si, Ti)Molecular Sieves