Density Functional Calculations on the Hydrogenation of Carbon Dioxide on Fe(111) and W(111) Surfaces

2009 ◽  
Vol 114 (2) ◽  
pp. 1194-1200 ◽  
Author(s):  
Han-Jung Li ◽  
Jia-Jen Ho
Keyword(s):  
Carbon Dioxide ◽  
Density Functional Calculations ◽  
Density Functional ◽  
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...

Density functional calculations of graphene-based humidity and carbon dioxide sensors: effect of silica and sapphire substrates

2017 ◽  
Vol 663 ◽  
pp. 23-30 ◽  
Author(s):  
Karim Elgammal ◽  
Håkan W. Hugosson ◽  
Anderson D. Smith ◽  
Mikael Råsander ◽  
Lars Bergqvist ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Sapphire Substrates ◽  
Carbon Dioxide Sensors

scholarly journals Unraveling the Effect of Aromatic Groups in Mn(I)NNN Pincer Complexes on Carbon Dioxide Activation Using Density Functional Study

2021 ◽  
Vol 9 ◽  
Author(s):  
Saurabh Vinod Parmar ◽  
Vidya Avasare ◽  
Sourav Pal
Keyword(s):  
Carbon Dioxide ◽  
Transition Metal ◽  
Density Functional ◽  
Value Added ◽  
Catalytic Performance ◽  
Transition Metal Catalysts ◽  
Functional Study ◽  
Pincer Complexes ◽  
The Impact ◽  
Hydrogenation Of Carbon Dioxide

Carbon dioxide utilization is necessary to reduce carbon footprint and also to synthesize value-added chemicals. The transition metal pincer complexes are attractive catalysts for the hydrogenation of carbon dioxide to formic acid. There is a need to understand the factors affecting the catalytic performance of these pincer complexes through a structure–activity relationship study using computational methods. It is a well-established fact that aromatic functionalities offer stability and selectivity to transition metal catalysts. However, their impact on the performance of the catalysts is lesser known in the case of metal pincer complexes. Hence, it is necessary to investigate the catalytic performance of Mn(I)NNN pincer complexes with variably activated aromatic functionalities. In this context, 15 catalysts are designed by placing different types of aromatic rings at the pincer carbons and two terminal nitrogen of Mn(I)NNN pincer complexes. A benzene moiety, placed at C2–C3 carbons of Mn(I)NNN pincer complex with identical aromatic groups at the terminal nitrogen, is found to be most efficient toward CO2 hydrogenation than the rest of the catalysts. On the other hand, when N,N-dimethyl aniline is placed at C2–C3 carbons of Mn(I)NNN pincer complexes, then the catalytic performance is significantly decreased. Thus, the present study unravels the impact of aromatic groups in Mn(I)NNN pincer complexes toward the catalytic hydrogenation of carbon dioxide.

Density Functional Calculations of EPR Parameter g Tensors of Some Transition Metal Complexes

2011 ◽  
Vol 2 (2) ◽  
pp. 139-141
Author(s):  
Vinita Prajapati ◽  
◽  
P.L.Verma P.L.Verma ◽  
Dhirendra Prajapati ◽  
B.K.Gupta B.K.Gupta
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Density Functional Calculations ◽  
Density Functional
Sign in / Sign up

Export Citation Format

Share Document