Theoretical Investigation of NH3-SCR Processes over Zeolites: A Review

Yu Mao, Hai Feng Wang*, P. Hu

*Corresponding author for this work

Research output: Contribution to journalLiterature review

10 Citations (Scopus)

Abstract

The selective catalytic reduction (SCR) of NOx compounds with NH3 is a hot topic in recent years. Among various catalysts, zeolites are proved to be efficient and promising for NH3-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 NH3-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 NH3-SCR over zeolites are discussed. Finally, a perspective for future theoretical research is given. 

Original languageEnglish
Pages (from-to)618-630
Number of pages13
JournalInternational Journal of Quantum Chemistry
Volume115
Issue number10
Early online date13 Dec 2014
DOIs
Publication statusPublished - 15 May 2015

Bibliographical note

Special Issue: Theoretical Chemistry in China

Keywords

  • DFT
  • heterogeneous catalysis
  • NH-SCR zeolites

Cite this

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title = "Theoretical Investigation of NH3-SCR Processes over Zeolites: A Review",
abstract = "The selective catalytic reduction (SCR) of NOx compounds with NH3 is a hot topic in recent years. Among various catalysts, zeolites are proved to be efficient and promising for NH3-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 NH3-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 NH3-SCR over zeolites are discussed. Finally, a perspective for future theoretical research is given. ",
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Theoretical Investigation of NH3-SCR Processes over Zeolites: A Review. / Mao, Yu; Wang, Hai Feng; Hu, P.

In: International Journal of Quantum Chemistry, Vol. 115, No. 10, 15.05.2015, p. 618-630.

Research output: Contribution to journalLiterature review

TY - JOUR

T1 - Theoretical Investigation of NH3-SCR Processes over Zeolites: A Review

AU - Mao, Yu

AU - Wang, Hai Feng

AU - Hu, P.

N1 - Special Issue: Theoretical Chemistry in China

PY - 2015/5/15

Y1 - 2015/5/15

N2 - The selective catalytic reduction (SCR) of NOx compounds with NH3 is a hot topic in recent years. Among various catalysts, zeolites are proved to be efficient and promising for NH3-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 NH3-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 NH3-SCR over zeolites are discussed. Finally, a perspective for future theoretical research is given. 

AB - The selective catalytic reduction (SCR) of NOx compounds with NH3 is a hot topic in recent years. Among various catalysts, zeolites are proved to be efficient and promising for NH3-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 NH3-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 NH3-SCR over zeolites are discussed. Finally, a perspective for future theoretical research is given. 

KW - DFT

KW - heterogeneous catalysis

KW - NH-SCR zeolites

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JF - International Journal of Quantum Chemistry

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