NO&lt;sub&gt;x&lt;/sub&gt; Molecule Adsorption in [Ag]-MAPO-5 (M=Si, Ti)Molecular Sieves

刘洁翔,; 张晓光,; 段中余,; 刘小莉,

doi:10.3866/pku.whxb20101013

Acta Physico-Chimica Sinica

2010

DOI: 10.3866/pku.whxb20101013

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NO<sub>x</sub> Molecule Adsorption in [Ag]-MAPO-5 (M=Si, Ti)Molecular Sieves

刘洁翔刘洁翔¹,

张晓光张晓光²,

段中余段中余³

et al.

Abstract: ： NO x adsorptioninsilver鄄exchangedaluminophosphatemolecularsieves([Ag]鄄SAPO鄄5and[Ag]鄄TAPO鄄 5)wasinvestigatedusingthedensityfunctionaltheory(DFT).Equilibriumstructureparametersandadsorptionenergies wereobtainedandcompared.Theresultsindicatedthatthe 浊 1 鄄Nmodewasmorestablethanthe 浊 1 鄄Omode.The adsorptionenergyvaluesofNO x followedtheorder:NO 2 >NO>N 2 O.Comparedtothefreegasstate,thebondparameters ofNOandNO 2 intheadsorbedstatechangedmorethanthatofN 2 Oin[Ag]鄄SAPO鄄5and[Ag]鄄TAPO鄄5.Moreover,[Ag]鄄 SAPO鄄5and[Ag]鄄TA… Show more

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Theoretical investigation of NH₃‐SCR processes over zeolites: A review

Mao

Wang

2014

Int J of Quantum Chemistry

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The selective catalytic reduction (SCR) of NO x compounds with NH 3 is a hot topic in recent years. Among various catalysts, zeolites are proved to be efficient and promising for NH 3 -SCR, yet the whole processes and intrinsic mechanism are still not well understood due to the structural complexity of zeolites. With the improvement of theoretical chemistry techniques, quantum-chemical calculations are now capable of modeling the structure, acidity, adsorption, and ultimately reaction pathways over zeolites to some extent. In this review, a brief summary of relevant concepts of NH 3 -SCR is presented. Cluster approaches, embedded techniques, and periodic treatments are described as three main methods. Details of quantum-chemical investigations toward the key issues such as, the structure of active sites, the adsorption of small molecules, and the reaction mechanism of NH 3 -SCR over zeolites are discussed. Finally, a perspective for future theoretical research is given. V C 2014 Wiley Periodicals, Inc.

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Theoretical investigation of NH₃‐SCR processes over zeolites: A review

Mao

Wang

2014

Int J of Quantum Chemistry

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Computational modelling of inorganic solids

Moore

2011

Annu. Rep. Prog. Chem., Sect. A: Inorg. Chem.

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NO<sub>x</sub> Molecule Adsorption in [Ag]-MAPO-5 (M=Si, Ti)Molecular Sieves

Cited by 2 publications

References 10 publications

Theoretical investigation of NH₃‐SCR processes over zeolites: A review

Theoretical investigation of NH₃‐SCR processes over zeolites: A review

Computational modelling of inorganic solids

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NO<sub>x</sub> Molecule Adsorption in [Ag]-MAPO-5 (M=Si, Ti)Molecular Sieves

Cited by 2 publications

References 10 publications

Theoretical investigation of NH3‐SCR processes over zeolites: A review

Theoretical investigation of NH3‐SCR processes over zeolites: A review

Computational modelling of inorganic solids

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Theoretical investigation of NH₃‐SCR processes over zeolites: A review

Theoretical investigation of NH₃‐SCR processes over zeolites: A review