Mechanistic Insights of CO2 Reduction to Methanol: DFT Study

2015 ◽  
Keyword(s):  
Co2 Reduction ◽  
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...

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...

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.

DFT Study on Sulfur-Doped g-C3N4 Nanosheets as a Photocatalyst for CO2 Reduction Reaction

2018 ◽  
Vol 122 (14) ◽  
pp. 7712-7719 ◽  
Author(s):  
Yuelin Wang ◽  
Yu Tian ◽  
Likai Yan ◽  
Zhongmin Su
Keyword(s):  
Co2 Reduction ◽  
Reduction Reaction ◽  
Dft Study ◽  
Co2 Reduction Reaction

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.

scholarly journals The mechanism for CO2 reduction over Fe-modified Cu(100) surfaces with thermodynamics and kinetics: a DFT study

RSC Advances ◽  
2020 ◽  
Vol 10 (54) ◽  
pp. 32569-32580
Author(s):  
Mei Qiu ◽  
Yi Li ◽  
Yongfan Zhang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Co2 Reduction ◽  
Dft Study ◽  
Functional Theory ◽  
Thermodynamics And Kinetics

The adsorption, activation and reduction of CO2 over Fex/Cu(100) (x = 1–9) surfaces were examined by density functional theory.

Elucidation of the high CO2 reduction selectivity of isolated Rh supported on TiO2: a DFT study

2016 ◽  
Vol 6 (15) ◽  
pp. 6128-6136 ◽  
Author(s):  
Sicong Ma ◽  
Weiyu Song ◽  
Bing Liu ◽  
Huiling Zheng ◽  
Jianlin Deng ◽  
...  
Keyword(s):  
Co2 Reduction ◽  
Water Gas Shift ◽  
Dft Study ◽  
Water Gas Shift Reaction ◽  
High Co2 ◽  
Reverse Water Gas Shift ◽  
Shift Reaction ◽  
Water Gas

Methanation and reverse water-gas shift reaction are two important reactions that could happen simultaneously during the process of CO2 reduction.

Ni–Fe–S Cubanes in CO2 Reduction Electrocatalysis: A DFT Study

ACS Catalysis ◽  
2013 ◽  
Vol 3 (11) ◽  
pp. 2640-2643 ◽  
Author(s):  
J. B. Varley ◽  
H. A. Hansen ◽  
N. L. Ammitzbøll ◽  
L. C. Grabow ◽  
A. A. Peterson ◽  
...  
Keyword(s):  
Co2 Reduction ◽  
Dft Study
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