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 language | English |
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Pages (from-to) | 618-630 |
Number of pages | 13 |
Journal | International Journal of Quantum Chemistry |
Volume | 115 |
Issue number | 10 |
Early online date | 13 Dec 2014 |
DOIs | |
Publication status | Published - 15 May 2015 |
Bibliographical note
Special Issue: Theoretical Chemistry in ChinaKeywords
- DFT
- heterogeneous catalysis
- NH-SCR zeolites
ASJC Scopus subject areas
- Condensed Matter Physics
- Atomic and Molecular Physics, and Optics
- Physical and Theoretical Chemistry