Citation: 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 Physico-Chimica Sinica, ;2010, 26(10): 2679-2685. doi: 10.3866/PKU.WHXB20101013 shu

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

1.
1. School of Chemical Engineering, Hebei University of Technology, Tianjin 300130, P. R. China;
2. College of Chemistry, Nankai University, Tianjin 300071, P. R. China

Received Date: 20 April 2010
Available Online: 27 September 2010
Fund Project: 河北省科技支撑计划(06215124) (06215124)天津市自然科学基金(08JCYBJC00700)资助项目. (08JCYBJC00700)

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.
- Nitrogen oxide,
- Aluminophosphate molecular sieves,
- Silver,
- Adsorption,
- Density functional theory
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通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

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

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通讯作者: 陈斌, bchen63@163.com

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