Density functional theory study on the reaction mechanism of selective catalytic reduction of NO by NH3 over the γ-Fe2O3 (0 0 1) surface

Xie, Chaoyue; Zhu, Bin; Xu, Minggao; Yu, Hailong; Liu, Enhai

doi:10.1016/j.comptc.2020.113052

Cited by 17 publications

(3 citation statements)

References 45 publications

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“…[12][13][14] The NH 3 -SCR technology necessitates highly efficient catalysts, typically composed of materials such as metal oxides or molecular sieves. [15][16][17] The catalysts should exhibit excellent NOx conversion, NH 3 selectivity, and stability in order to effectively reduce NOx emissions in the exhaust gas. [18][19][20] In addition, the catalysts are supposed to possess excellent sulfur resistance and hydrothermal stability due to the potential presence of sulfur compounds and moisture in the exhaust gas.…”

Section: Introductionmentioning

confidence: 99%

A DFT study of the mechanism of NH₃-SCR NOx reduction over Mn-doped and Mn–Ti co-doped CoAl₂O₄ catalysts

Wang,

Xiong

et al. 2024

J. Mater. Chem. C

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Section: Introductionmentioning

confidence: 99%

A DFT study of the mechanism of NH₃-SCR NOx reduction over Mn-doped and Mn–Ti co-doped CoAl₂O₄ catalysts

Wang,

Xiong

et al. 2024

J. Mater. Chem. C

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“…In addition, many methods have been developed for the investigation of the reactivity of molecules and reaction mechanisms [ 11 , 12 , 13 ]. Utilizing the methods of quantum chemistry, it is possible to investigate potential energy surface and study intermediates and transition states of various reactions [ 14 , 15 , 16 ]. Methods such as QTAIM (Quantum Theory of Atoms in Molecules), NBO (Natural Bond Orbitals) and ELF (Electron Localization Function) enable the definition of peculiarities in the electronic structure of key intermediates and transition states [ 17 , 18 , 19 , 20 , 21 ].…”

Section: Introductionmentioning

confidence: 99%

Synthesis of Disubstituted Carboxonium Derivatives of Closo-Decaborate Anion [2,6-B10H8O2CC6H5]−: Theoretical and Experimental Study

et al. 2023

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A comprehensive study focused on the preparation of disubstituted carboxonium derivatives of closo-decaborate anion [2,6-B10H8O2CC6H5]− was carried out. The proposed synthesis of the target product was based on the interaction between the anion [B10H11]− and benzoic acid C6H5COOH. It was shown that the formation of this product proceeds stepwise through the formation of a mono-substituted product [B10H9OC(OH)C6H5]−. In addition, an alternative one-step approach for obtaining the target derivative is postulated. The structure of tetrabutylammonium salts of carboxonium derivative ((C4H9)4N)[2,6-B10H8O2CC6H5] was established with the help of X-ray structure analysis. The reaction pathway for the formation of [2,6-B10H8O2CC6H5]− was investigated with the help of density functional theory (DFT) calculations. This process has an electrophile induced nucleophilic substitution (EINS) mechanism, and intermediate anionic species play a key role. Such intermediates have a structure in which one boron atom coordinates two hydrogen atoms. The regioselectivity for the process of formation for the 2,6-isomer was also proved by theoretical calculations. Generally, in the experimental part, the simple and available approach for producing disubstituted carboxonium derivative was introduced, and the mechanism of this process was investigated with the help of theoretical calculations. The proposed approach can be applicable for the preparation of a wide range of disubstituted derivatives of closo-borate anions.

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“…By comparing the N-H bond length of the NH 3 molecule, it has been discovered that the poisoned catalyst has a shorter N-H bond than the fresh catalyst, which indicates that the N-H bond is not ruptured as easily during NH 3 adsorption. There is a di culty in forming -NH 2 , which is not favourable for the follow-up of the deNO x reaction(Xie et al 2020).…”

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confidence: 99%

Calcium poisoning mechanism on the selective catalytic reduction of NOx by ammonia over the γ-Fe2O3 (001) surface

Geng

Xie

Zhu

et al. 2022

Environ Sci Pollut Res

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γ-Fe 2 O 3 has an excellent low-temperature SCR deNO x performance, but its resistance to alkaline earth metal calcium (Ca) is poor. In particular, the detail mechanism of Ca poisoning on the γ-Fe 2 O 3 catalyst at the atomic level is not clear. Hence, the density functional theory (DFT) method was used in this research to investigate the in uence mechanism of Ca poisoning on the NH 3 -SCR over the γ-Fe 2 O 3 catalyst surface. The ndings reveal that NH 3 , NO, and O 2 molecules can bind to the γ-Fe 2 O 3 (001) surface to generate coordinated ammonia, monodentate nitroso, and adsorption oxygen species, respectively. The main active site is Fe 1 -top. For the γ-Fe 2 O 3 with Ca poisoning, the Ca atom has a higher adsorption energy on the surface of γ-Fe 2 O 3 (001), which covers the catalyst surface and reduces the active sites.The presence of Ca atom decreases the adsorption performance of NH 3 , while slightly improves the NO and O 2 adsorption. In particular, The Ca atom restrains the NH 3 activation and NH 2 formation, which is detrimental to the NH 3 -SCR process.

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Density functional theory study on the reaction mechanism of selective catalytic reduction of NO by NH3 over the γ-Fe2O3 (0 0 1) surface

Cited by 17 publications

References 45 publications

A DFT study of the mechanism of NH₃-SCR NOx reduction over Mn-doped and Mn–Ti co-doped CoAl₂O₄ catalysts

A DFT study of the mechanism of NH₃-SCR NOx reduction over Mn-doped and Mn–Ti co-doped CoAl₂O₄ catalysts

Synthesis of Disubstituted Carboxonium Derivatives of Closo-Decaborate Anion [2,6-B10H8O2CC6H5]−: Theoretical and Experimental Study

Calcium poisoning mechanism on the selective catalytic reduction of NOx by ammonia over the γ-Fe2O3 (001) surface

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Density functional theory study on the reaction mechanism of selective catalytic reduction of NO by NH3 over the γ-Fe2O3 (0 0 1) surface

Cited by 17 publications

References 45 publications

A DFT study of the mechanism of NH3-SCR NOx reduction over Mn-doped and Mn–Ti co-doped CoAl2O4 catalysts

A DFT study of the mechanism of NH3-SCR NOx reduction over Mn-doped and Mn–Ti co-doped CoAl2O4 catalysts

Synthesis of Disubstituted Carboxonium Derivatives of Closo-Decaborate Anion [2,6-B10H8O2CC6H5]−: Theoretical and Experimental Study

Calcium poisoning mechanism on the selective catalytic reduction of NOx by ammonia over the γ-Fe2O3 (001) surface

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A DFT study of the mechanism of NH₃-SCR NOx reduction over Mn-doped and Mn–Ti co-doped CoAl₂O₄ catalysts

A DFT study of the mechanism of NH₃-SCR NOx reduction over Mn-doped and Mn–Ti co-doped CoAl₂O₄ catalysts