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Theoretical investigation of NH 3 ‐SCR processes over zeolites: A review
Author(s) -
Mao Yu,
Wang HaiFeng,
Hu P.
Publication year - 2015
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24844
Subject(s) - catalysis , quantum chemical , chemistry , selective catalytic reduction , molecule , quantum chemistry , adsorption , reaction mechanism , computational chemistry , zeolite , nanotechnology , combinatorial chemistry , materials science , organic chemistry
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. © 2014 Wiley Periodicals, Inc.