Methane formation from the hydrogenation of carbon dioxide on Ni(110) surface – a density functional theoretical study

2013 ◽  
Vol 15 (15) ◽  
pp. 5701 ◽  
Author(s):  
Pallavi Bothra ◽  
Ganga Periyasamy ◽  
Swapan K. Pati
Keyword(s):  
Carbon Dioxide ◽  
Density Functional ◽  
Theoretical Study ◽  
Methane Formation ◽  
Hydrogenation Of Carbon Dioxide

Theoretical study of CO2 hydrogenation into formic acid on Lewis acid zeolites

2018 ◽  
Vol 20 (39) ◽  
pp. 25179-25185 ◽  
Author(s):  
Worawaran Thongnuam ◽  
Thana Maihom ◽  
Saowapak Choomwattana ◽  
Yuwanda Injongkol ◽  
Bundet Boekfa ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Density Functional Theory ◽  
Formic Acid ◽  
Density Functional ◽  
Theoretical Study ◽  
Co2 Hydrogenation ◽  
Functional Theory ◽  
Acid Zeolites ◽  
Acidic Zeolites ◽  
Hydrogenation Of Carbon Dioxide

The hydrogenation of carbon dioxide (CO2) to formic acid over Lewis acidic zeolites as catalyst has been investigated by means of density functional theory (DFT) with the M06-L functional.

Hydrogenation of CO2 to Methanol Catalyzed by Manganese Pincer Complex: Insights on Mechanism and Solvent Effect

2021 ◽  
Author(s):  
Lin Zhang ◽  
Min Pu ◽  
Ming Lei
Keyword(s):  
Carbon Dioxide ◽  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Dft Calculations ◽  
Solvent Effect ◽  
Density Functional ◽  
Functional Theory ◽  
Hydrogenation Of Co2 ◽  
Pincer Complex ◽  
Hydrogenation Of Carbon Dioxide

Herein density functional theory (DFT) calculations were employed to explore the reaction mechanism of three cascade cycles for the hydrogenation of carbon dioxide to methanol (CO2 + 3H2 → CH3OH...

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