Journal
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Volume 115, Issue 10, Pages 618-630Publisher
WILEY-BLACKWELL
DOI: 10.1002/qua.24844
Keywords
heterogeneous catalysis; DFT; NH3-SCR zeolites
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Funding
- National Natural Science Foundation of China [21303052, 21333003]
- Fundamental Research Funds for the Central Universities [222201314035]
- Shanghai Rising-Star Program [14QA1401100]
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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. (c) 2014 Wiley Periodicals, Inc.
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