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 reviewpeer-review

17 Citations (Scopus)


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
Issue number10
Early online date13 Dec 2014
Publication statusPublished - 15 May 2015

Bibliographical note

Special Issue: Theoretical Chemistry in China


  • DFT
  • heterogeneous catalysis
  • NH-SCR zeolites

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Physical and Theoretical Chemistry

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