SAFT-γ-Mie Cross-Interaction Parameters from Density Functional Theory-Predicted Multipoles of Molecular Fragments for Carbon Dioxide, Benzene, Alkanes, and Water

2021 ◽  
Vol 125 (15) ◽  
pp. 3867-3882
Author(s):  
Jennifer A. Clark ◽  
Erik E. Santiso
Keyword(s):  
Carbon Dioxide ◽  
Density Functional Theory ◽  
Density Functional ◽  
Interaction Parameters ◽  
Molecular Fragments ◽  
Functional Theory

Density-Functional Theory for Polymer–Carbon Dioxide Mixtures

2012 ◽  
Vol 51 (9) ◽  
pp. 3832-3840 ◽  
Author(s):  
Xiaofei Xu ◽  
Diego E. Cristancho ◽  
Stéphane Costeux ◽  
Zhen-Gang Wang
Keyword(s):  
Carbon Dioxide ◽  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory

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.

scholarly journals A computational study of the competing reaction mechanisms of the photo-catalytic reduction of CO2 on anatase(101)

2016 ◽  
Vol 18 (36) ◽  
pp. 25010-25021 ◽  
Author(s):  
Chung Man Ip ◽  
Alessandro Troisi
Keyword(s):  
Carbon Dioxide ◽  
Density Functional Theory ◽  
Reaction Mechanisms ◽  
Density Functional ◽  
Catalytic Reduction ◽  
Computational Study ◽  
Density Functional Theory Calculations ◽  
Reaction Pathways ◽  
Functional Theory ◽  
Reduction Of Co2

Three reaction pathways for the photocatalytic reduction of carbon dioxide to methane are investigated with density functional theory calculations.

Nb2BN2− cluster anions reduce four carbon dioxide molecules: reactivity enhancement by ligands

2020 ◽  
Vol 49 (40) ◽  
pp. 14081-14087 ◽  
Author(s):  
Hai-Yan Zhou ◽  
Ming Wang ◽  
Yong-Qi Ding ◽  
Jia-Bi Ma
Keyword(s):  
Mass Spectrometry ◽  
Carbon Dioxide ◽  
Density Functional Theory ◽  
Gas Phase ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Cluster Anions ◽  
Gas Phase Reactions ◽  
Functional Theory ◽  
Flight Mass Spectrometry

The thermal gas-phase reactions of Nb2BN2− cluster anions with carbon dioxide have been explored by using the art of time-of-flight mass spectrometry and density functional theory calculations.

Density functional theory study on the thermodynamics and mechanism of carbon dioxide capture by CaO and CaO regeneration

RSC Advances ◽  
2016 ◽  
Vol 6 (45) ◽  
pp. 39460-39468 ◽  
Author(s):  
Ze Sun ◽  
Jia Wang ◽  
Wei Du ◽  
Guimin Lu ◽  
Ping Li ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Density Functional Theory ◽  
Bond Length ◽  
Density Functional ◽  
Carbon Dioxide Capture ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Adsorbed Co

The bond length between the C atom in CO2 and O atom in CaO was about 1.39–1.42 Å, and the bond length of C–O in adsorbed CO2 was prolonged to 1.26–1.27 Å, while the O–C–O angle of adsorbed CO2 was about 129°.

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