Density functional theory and 3D-RISM-KH molecular theory of solvation studies of CO2 reduction on Cu-, Cu2O-, Fe-, and Fe3O4-based nanocatalysts

2020 ◽  
Vol 26 (10) ◽  
Author(s):  
Andriy Kovalenko ◽  
Vladimir Neburchilov
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Co2 Reduction ◽  
Molecular Theory ◽  
Functional Theory

CO2 reduction catalysis by tunable square-planar transition-metal complexes: a theoretical investigation using nitrogen-substituted carbon nanotube models

2017 ◽  
Vol 19 (43) ◽  
pp. 29068-29076 ◽  
Author(s):  
Yu-Te Chan ◽  
Ming-Kang Tsai
Keyword(s):  
Density Functional Theory ◽  
Carbon Nanotube ◽  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Density Functional ◽  
Co2 Reduction ◽  
Functional Theory ◽  
Square Planar ◽  
Planar Transition

The CO2 reduction capabilities of transition-metal-chelated nitrogen-substituted carbon nanotube models (TM-4N2v-CNT, TM = Fe, Ru, Os, Co, Rh, Ir, Ni, Pt or Cu) are characterized by density functional theory.

scholarly journals Promises and Challenges of Density Functional Theory in CO2 Reduction

2020 ◽  
Vol 6 (2) ◽  
pp. 190019-190019
Author(s):  
Jenbrie M. Kessete ◽  
Jenbrie M. Kessete ◽  
Taye B. Demissie ◽  
Ahmed M. Mohammed ◽  
Taye B. Demissie ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Co2 Reduction ◽  
Functional Theory

3D-RISM-KH molecular theory of solvation and density functional theory investigation of the role of water in the aggregation of model asphaltenes

2012 ◽  
Vol 14 (11) ◽  
pp. 3922 ◽  
Author(s):  
L. M. da Costa ◽  
S. Hayaki ◽  
S. R. Stoyanov ◽  
S. Gusarov ◽  
X. Tan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Molecular Theory ◽  
Functional Theory

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.

scholarly journals Adsorption of Bitumen Model Compounds on Kaolinite in Liquid and Supercritical Carbon Dioxide Solvents: A Study by Periodic Density Functional Theory and Molecular Theory of Solvation

2015 ◽  
Vol 29 (5) ◽  
pp. 2853-2863 ◽  
Author(s):  
Mateus Ribeiro Lage ◽  
Stanislav R. Stoyanov ◽  
José Walkimar de Mesquita Carneiro ◽  
Tadek Dabros ◽  
Andriy Kovalenko
Keyword(s):  
Carbon Dioxide ◽  
Density Functional Theory ◽  
Supercritical Carbon Dioxide ◽  
Density Functional ◽  
Molecular Theory ◽  
Model Compounds ◽  
Functional Theory ◽  
Supercritical Carbon
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