Computational study on the catalytic cycle for reduction of NO to N2 catalyzed by a ruthenium–substituted Keggin-type polyoxometalate

2018 ◽  
Vol 1140 ◽  
pp. 104-116 ◽  
Author(s):  
Chun-Guang Liu ◽  
Cong Sun ◽  
Meng-Xu Jiang ◽  
Yu-Teng Zhang
Keyword(s):  
Computational Study ◽  
Catalytic Cycle ◽  
Reduction Of No ◽  
Keggin Type

scholarly journals Computational study of productive and non-productive cycles in fluoroalkene metathesis

2015 ◽  
Vol 11 ◽  
pp. 2150-2157 ◽  
Author(s):  
Markéta Rybáčková ◽  
Jan Hošek ◽  
Ondřej Šimůnek ◽  
Viola Kolaříková ◽  
Jaroslav Kvíčala
Keyword(s):  
Computational Study ◽  
Catalytic Cycle ◽  
Dft Study ◽  
Cross Metathesis ◽  
High Preference ◽  
The Cross

A detailed DFT study of the mechanism of metathesis of fluoroethene, 1-fluoroethene, 1,1-difluoroethene, cis- and trans-1,2-difluoroethene, tetrafluoroethene and chlorotrifluoroethene catalysed with the Hoveyda–Grubbs 2nd generation catalyst was performed. It revealed that a successful metathesis of hydrofluoroethenes is hampered by a high preference for a non-productive catalytic cycle proceeding through a ruthenacyclobutane intermediate bearing fluorines in positions 2 and 4. Moreover, the calculations showed that the cross-metathesis of perfluoro- or perhaloalkenes should be a feasible process and that the metathesis is not very sensitive to stereochemical issues.

scholarly journals Stereoretention in styrene heterodimerisation promoted by one-electron oxidants

2020 ◽  
Vol 11 (34) ◽  
pp. 9309-9324
Author(s):  
Xinglong Zhang ◽  
Robert S. Paton
Keyword(s):  
Computational Study ◽  
Catalytic Cycle

A computational study details the mechanism, catalytic cycle and origins of stereoselectivity underlying hole-catalyzed intermolecular alkene heterodimerisation to give unsymmetrical, tetra-substituted cyclobutanes.

The mechanism of selective catalytic reduction of NOx on Cu-SSZ-13 – a computational study

2017 ◽  
Vol 46 (2) ◽  
pp. 369-377 ◽  
Author(s):  
Douglas W. Crandell ◽  
Haiyang Zhu ◽  
Xiaofan Yang ◽  
John Hochmuth ◽  
Mu-Hyun Baik
Keyword(s):  
Selective Catalytic Reduction ◽  
Catalytic Reduction ◽  
Computational Study ◽  
Reduction Of No ◽  
Reduction Of Nox

The copper-exchanged aluminosilicate zeolite SSZ-13 is a leading catalyst for the selective catalytic reduction of NO.

Four Oxidation States in a Single Photoredox Nickel‐Based Catalytic Cycle: A Computational Study

2019 ◽  
Vol 131 (12) ◽  
pp. 3938-3942 ◽  
Author(s):  
Adiran de Aguirre ◽  
Ignacio Funes‐Ardoiz ◽  
Feliu Maseras
Keyword(s):  
Computational Study ◽  
Catalytic Cycle ◽  
Oxidation States
Sign in / Sign up

Export Citation Format

Share Document