DFT Study of the Ethylene Hydroformylation Catalytic Cycle Employing a HRh(PH3)2(CO) Model Catalyst

2001 ◽  
Vol 20 (13) ◽  
pp. 2827-2841 ◽  
Author(s):  
Stephen A. Decker ◽  
Thomas R. Cundari
Keyword(s):  
Model Catalyst ◽  
Catalytic Cycle ◽  
Dft Study ◽  
Ethylene Hydroformylation

DFT study of the full catalytic cycle for the propene hydroformylation catalyzed by a heterobimetallic HPt(SnCl3)(PH3)2model catalyst

2010 ◽  
pp. NA-NA ◽  
Author(s):  
Júlio C. S. da Silva ◽  
Roberta P. Dias ◽  
Wagner B. de Almeida ◽  
Willian R. Rocha
Keyword(s):  
Catalytic Cycle ◽  
Dft Study

Catalytic Cycle for N–CN Bond Cleavage by Molybdenum Silyl Catalyst: A DFT Study

2013 ◽  
Vol 32 (9) ◽  
pp. 2725-2735 ◽  
Author(s):  
AbdelRahman A. Dahy ◽  
Nobuaki Koga ◽  
Hiroshi Nakazawa
Keyword(s):  
Bond Cleavage ◽  
Catalytic Cycle ◽  
Dft Study

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.

Effect of alkali metal auxiliary in HCHO oxidation on the model catalyst Na2O/Pd(1 1 1): A DFT study

2020 ◽  
Vol 523 ◽  
pp. 146488
Author(s):  
Jianfeng Zheng ◽  
Hui Shi ◽  
Ning Xiang ◽  
Yulu Miao ◽  
Tao Zhang ◽  
...  
Keyword(s):  
Alkali Metal ◽  
Model Catalyst ◽  
Dft Study

Density functional investigations on the catalytic cycle of the hydrogenation of aldehydes catalyzed by an enhanced ruthenium complex: an alcohol-bridged autocatalytic process

RSC Advances ◽  
2015 ◽  
Vol 5 (4) ◽  
pp. 2827-2836 ◽  
Author(s):  
Xi Lu ◽  
Qian Liu ◽  
Xiaoyin Wang ◽  
Runjiao Cheng ◽  
Mingtao Zhang ◽  
...  
Keyword(s):  
Density Functional ◽  
Ruthenium Complex ◽  
Catalytic Cycle ◽  
Dft Study ◽  
Ru Complex ◽  
Autocatalytic Process

A DFT study of the catalytic cycle of PhCHO hydrogenation catalyzed by Casey’s Ru-complex.

Mechanisms for CO oxidation on Fe(iii)–OH–Pt interface: a DFT study

2014 ◽  
Vol 176 ◽  
pp. 381-392 ◽  
Author(s):  
Yun Zhao ◽  
Guangxu Chen ◽  
Nanfeng Zheng ◽  
Gang Fu
Keyword(s):  
Co Oxidation ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Structural Models ◽  
Pt Nanoparticles ◽  
Structure Sensitivity ◽  
Catalytic Cycle ◽  
Dft Study ◽  
Bond Strengths ◽  
Catalytic Cycles

The full catalytic cycle that involves the oxidation of two CO molecules is investigated here by using periodic density functional calculations. To simulate the nature of Fe(OH)x/Pt nanoparticles, three possible structural models, i.e., Fe(OH)x/Pt(111), Fe(OH)x/Pt(332) and Fe(OH)x/Pt(322), are built. We demonstrate that Fe(iii)–OH–Pt stepped sites readily react with CO adsorbed nearby to directly yield CO2 and simultaneously produce coordinatively unsaturated iron sites for O2 activation. By contrast, the created interfacial vacancy on Fe(OH)x/Pt(111) prefers to adsorb CO rather than O2, thus inhabiting the catalytic cycles of CO oxidation. We suggest that such structure sensitivity can be understood in terms of the bond strengths of Fe(iii)–OH.

A DFT Study of the Full Catalytic Cycle of the Suzuki−Miyaura Cross-Coupling on a Model System

2006 ◽  
Vol 25 (15) ◽  
pp. 3647-3658 ◽  
Author(s):  
Ataualpa A. C. Braga ◽  
Gregori Ujaque ◽  
Feliu Maseras
Keyword(s):  
Cross Coupling ◽  
Model System ◽  
Catalytic Cycle ◽  
Dft Study

scholarly journals Nickel-catalyzed aryl trifluoromethyl sulfide synthesis: a DFT study

2019 ◽  
Vol 9 (21) ◽  
pp. 5962-5970 ◽  
Author(s):  
Jesús Jover
Keyword(s):  
Room Temperature ◽  
Aryl Halides ◽  
Catalytic Cycle ◽  
Dft Study

A Ni(i)/Ni(iii) catalytic cycle allows aryl trifluoromethyl sulfides to be obtained at room temperature from [NMe4][SCF3] and aryl halides.

Complete catalytic cycle of NO decomposition on a silicon-doped nitrogen-coordinated graphene: Mechanistic insight from a DFT study

2020 ◽  
Vol 508 ◽  
pp. 145255 ◽  
Author(s):  
Phornphimon Maitarad ◽  
Anchalee Junkaew ◽  
Vinich Promarak ◽  
Liyi Shi ◽  
Supawadee Namuangruk
Keyword(s):  
Catalytic Cycle ◽  
Dft Study ◽  
No Decomposition ◽  
Mechanistic Insight ◽  
Silicon Doped
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