Understanding the nature of NH3-coordinated active sites and the complete reaction schemes for NH3-SCR using Cu-SAPO-34 catalysts
Literature Information
Guangpeng Yang, Jingyu Ran, Xuesen Du, Xiangmin Wang, Zhilin Ran, Yanrong Chen, Li Zhang, John Crittenden
Cu-SAPO-34 zeolite catalysts show excellent NH3-SCR performance at low temperature, which is due to the catalytic capacity of copper species. Isolated CuII ions and CuIIOH are active sites, but their nature and role are not fully understood. This paper reports the DFT calculations in combination with ab initio thermodynamics to investigate NH3 and H2O coordination to copper species under typical NH3-SCR reaction conditions. In the reduction part of the NH3-SCR reaction, NH2NO and NH4NO2 intermediates will form on CuII-2NH3/3NH3 and CuIIOH-2NH3 complexes, respectively. The Brønsted acid sites are crucial for the decomposition of these intermediates, rather than copper species. Furthermore, the decomposition of NH2NO is more energetically favorable than NH4NO2 which are formed on the Brønsted acid sites. In the re-oxidation part of the NH3-SCR reaction, O2 dissociation and NO2 formation occur on CuI-2NH3 complexes in the presence of NO, and the regeneration of CuIIOH-2NH3 requires the participation of H2O. The proposed complete mechanisms highlight the importance of ligand coordinated copper species for intermediate formation and O2 activation in NH3-SCR.
Related Literature
Comparing solution and melt-state association of hydrogen bonds in supramolecular polymers
Florian Herbst, Wolfgang H. Binder
DOI: 10.1039/C3PY00362K
High Tg thermosetting resins from resveratrol
Jessica J. Cash, Matthew C. Davis, Michael D. Ford, Thomas J. Groshens, Andrew J. Guenthner, Benjamin G. Harvey, Kevin R. Lamison, Joseph M. Mabry, Heather A. Meylemans, Josiah T. Reams, Christopher M. Sahagun
DOI: 10.1039/C3PY00438D
Ruthenium catalyzed equilibrium ring-opening metathesis polymerization of cyclopentene
Robert Tuba
DOI: 10.1039/C3PY00584D
A water-soluble, shape-persistent, mouldable supramolecular polymer with redox-responsiveness in the presence of a molecular chaperone
Xiaodong Chi, Donghua Xu, Xuzhou Yan, Jianzhuang Chen, Mingming Zhang, Bingjie Hu, Yihua Yu, Feihe Huang
DOI: 10.1039/C3PY00201B
An efficient method to synthesize vinyl ethers (VEs) that bear various halogenated or functional groups and their radical copolymerization with chlorotrifluoroethylene (CTFE) to yield functional poly(VE-alt-CTFE) alternated copolymers
Ali Alaaeddine, Guillaume Couture, Bruno Ameduri
DOI: 10.1039/C3PY00443K
pH-responsive and biodegradable polymeric micelles based on poly(β-amino ester)-graft-phosphorylcholine for doxorubicin delivery
Haibo Wang, Fangming Xu, Yin Wang, Xiangsheng Liu, Qiao Jin, Jian Ji
DOI: 10.1039/C3PY00139C
Smart heparin-based bioconjugates synthesized by a combination of ATRP and click chemistry
Saadyah E. Averick, Krzysztof Matyjaszewski
DOI: 10.1039/C3PY00055A
Grafting of copolymers onto graphene by miniemulsion polymerization for conductive polymer composites: improved electrical conductivity and compatibility induced by interfacial distribution of graphene
Yeqiang Tan, Lijun Fang, Jianliang Xiao, Yihu Song, Qiang Zheng
DOI: 10.1039/C3PY00164D
Orderly arranged NLO materials on exfoliated layered templates based on dendrons with alternating moieties at the periphery
Ya-Yu Siao, Shi-Min Shau, Wei-Hsiang Tsai, Yung-Chung Chen, Tain-Hao Wu, Jiang-Jen Lin, Tzong-Ming Wu, Rong-Ho Lee, Ru-Jong Jeng
DOI: 10.1039/C3PY00034F
You might also like
Is 6-(3-Fluorophenyl)picolinic acid (CAS: 887982-40-3) safe?
6-(3-Fluorophenyl)picolinic acid is generally considered safe for laboratory use...
What industries use (3R)-3-Pyrrolidinol (CAS: 2799-21-5)?
(3R)-3-Pyrrolidinol is used in the pharmaceutical industry as a precursor for dr...
What precautions should be taken when handling (4R,5R)-4,5-Diethoxycarbonyl-2,2-dimethyldioxolane (CAS: 59779-75-8)?
When handling (4R,5R)-4,5-Diethoxycarbonyl-2,2-dimethyldioxolane (CAS: 59779-75-...
How is 1-(6-Chloroimidazo[1,2-b]pyridazin-3-yl)ethanone (CAS: 90734-71-7) typically synthesized?
1-(6-Chloroimidazo[1,2-b]pyridazin-3-yl)ethanone is often synthesized via a mult...
What is the market or research trend for N-Ethyl-3,4-dimethylbenzylamine (CAS: 39180-83-1)?
The market for N-Ethyl-3,4-dimethylbenzylamine (CAS: 39180-83-1) remains steady,...
What is Tert-butyl 3-(pyrrolidin-1-yl)azetidine-1-carboxylate (CAS: 1019008-21-9)?
Tert-butyl 3-(pyrrolidin-1-yl)azetidine-1-carboxylate is a chemical compound wit...
What regulatory guidelines apply to 1-Bromo-3-chloro-2,4-dimethoxybenzene (CAS: 1228956-93-1)?
1-Bromo-3-chloro-2,4-dimethoxybenzene (CAS: 1228956-93-1) falls under the classi...
Is 8-Bromo-2-methyl-3,4-dihydroisoquinolin-1(2H)-one (CAS: 1368622-07-4) safe?
The safety of 8-Bromo-2-methyl-3,4-dihydroisoquinolin-1(2H)-one (CAS: 1368622-07...
Is Benzyl [(3S)-2,6-dioxo-3-piperidinyl]carbamate (CAS: 22785-43-9) safe?
Benzyl [(3S)-2,6-dioxo-3-piperidinyl]carbamate is generally safe when handled wi...
How should 1-{[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl}pyrrolidine (CAS: 928657-21-0) be stored?
1-{[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl}pyrrolidine s...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










![(2E)-4-[(1R,2S,8R,19S,21R)-14-Hydroxy-11-isopropenyl-8,23,23-trimethyl-5-(3-methyl-2-buten-1-yl)-16,20-dioxo-3,7,22-trioxaheptacyclo[17.4.1.1~8,12~.0~2,17~.0~2,21~.0~4,15~.0~6,13~]pentacosa-4(15),5,13
,17-tetraen-21-yl]-2-methyl-2-butenoic acid structure (2E)-4-[(1R,2S,8R,19S,21R)-14-Hydroxy-11-isopropenyl-8,23,23-trimethyl-5-(3-methyl-2-buten-1-yl)-16,20-dioxo-3,7,22-trioxaheptacyclo[17.4.1.1~8,12~.0~2,17~.0~2,21~.0~4,15~.0~6,13~]pentacosa-4(15),5,13
,17-tetraen-21-yl]-2-methyl-2-butenoic acid structure](https://static.chemtradehub.com/structs/173/173867-04-4-d2d3.webp)



![4-[(2,4-Dihydroxyphenyl)diazenyl]-5-hydroxy-2,7-naphthalenedisulfonic acid structure 4-[(2,4-Dihydroxyphenyl)diazenyl]-5-hydroxy-2,7-naphthalenedisulfonic acid structure](https://static.chemtradehub.com/structs/362/3627-01-8-79ac.webp)