Computational mechanistic study of Ru-catalyzed CO2 reduction by pinacolborane revealing the σ–π coupling mechanism for CO2 decarbonylation

2018 ◽  
Vol 47 (14) ◽  
pp. 4804-4819 ◽  
Author(s):  
Fang Huang ◽  
Qiong Wang ◽  
Jiandong Guo ◽  
Mingwei Wen ◽  
Zhi-Xiang Wang
Keyword(s):  
Co2 Reduction ◽  
Dft Study ◽  
Mechanistic Study ◽  
Coupling Mechanism

A σ–π coupling mechanism for CO2 decarbonylation has been revealed in a Ru-catalyzed system by DFT study.

Electrochemical CO2 reduction on graphdiyne: a DFT Study

2021 ◽  
Author(s):  
Tianfu Liu ◽  
Qi Wang ◽  
Guoxiong Wang ◽  
Xinhe Bao
Keyword(s):  
Co2 Reduction ◽  
Dft Study ◽  
Physiochemical Properties ◽  
Electrochemical Co2 Reduction

Graphdiyne, a new member of the 2D carbon family, has exhibited interesting physiochemical properties for academic attention. Its π-conjugated structure with unique sp-sp2 bonding shows great potential for electrocatalysis. As...

Mechanistic study of hydrocarbon formation in photocatalytic CO2 reduction over Ti-SBA-15

2011 ◽  
Vol 284 (1) ◽  
pp. 1-8 ◽  
Author(s):  
Chieh-Chao Yang ◽  
Jarian Vernimmen ◽  
Vera Meynen ◽  
Pegie Cool ◽  
Guido Mul
Keyword(s):  
Co2 Reduction ◽  
Mechanistic Study ◽  
Hydrocarbon Formation

Ni pincer complex catalytic hydroboration of CO2: a DFT study on the influence of borane reductants on the selective reduction

2021 ◽  
Author(s):  
Nana Ma ◽  
Qingli Xu ◽  
Chenhao Tu ◽  
Wenyue Guo ◽  
Guisheng Zhang
Keyword(s):  
Co2 Reduction ◽  
Selective Reduction ◽  
Dft Study ◽  
Pincer Complex

It has been reported that either the boryl formate (HCOOBR2), bis(boryl)acetal (R2BOCH2OBR2), or methoxy borane (R2BOCH3) product of CO2 reduction is selectively afforded adopting the Nickel (Ni) pincer catalyst by...

Mechanistic Study of Selective Catalytic Reduction of NOx with NH3 over Mn-TiO2: A Combination of Experimental and DFT Study

2017 ◽  
Vol 121 (36) ◽  
pp. 19859-19871 ◽  
Author(s):  
Huiling Zheng ◽  
Weiyu Song ◽  
Yan Zhou ◽  
Sicong Ma ◽  
Jianlin Deng ◽  
...  
Keyword(s):  
Selective Catalytic Reduction ◽  
Catalytic Reduction ◽  
Dft Study ◽  
Mechanistic Study ◽  
Reduction Of Nox

Boosting Photocatalytic CO2 Reduction in a ZnS/ZnIn2S4 Heterostructure Through Strain-induced Direct Z-scheme and a Mechanistic Study of Molecular CO2 Interaction Thereon

Nano Energy ◽  
2021 ◽  
pp. 106809
Author(s):  
Amr Sabbah ◽  
Indrajit Shown ◽  
Mohammad Qorbani ◽  
Fang-Yu Fu ◽  
Tsai-Yu Lin ◽  
...  
Keyword(s):  
Co2 Reduction ◽  
Mechanistic Study

CO2 reduction by a Mn electrocatalyst in the presence of a Lewis acid: a DFT study on the reaction mechanism

2019 ◽  
Vol 3 (7) ◽  
pp. 1730-1738
Author(s):  
Miho Isegawa ◽  
Akhilesh K. Sharma
Keyword(s):  
Reaction Mechanism ◽  
Lewis Acid ◽  
Co2 Reduction ◽  
Dft Study

The addition of a Lewis acid (Mg2+) has been shown to improve the efficiency of CO2 reduction by homogeneous electrocatalysts.

A mechanistic study on Cu(i) catalyzed carboxylation of the C–F bond with CO2: a DFT study

2020 ◽  
Vol 18 (44) ◽  
pp. 9065-9071
Author(s):  
Jiao Liu ◽  
Wan Nie ◽  
Haizhu Yu ◽  
Jing Shi
Keyword(s):  
Theoretical Calculations ◽  
Dft Study ◽  
Mechanistic Study ◽  
Detailed Mechanism ◽  
Excellent Method

Cu(i) catalyzed carboxylation of the C–F bond is an excellent method for construction of complex fluoroacrylate compounds with high regioselectivity. Here, theoretical calculations were carried out to investigate the detailed mechanism and origin of regioselectivity.

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