The interplay between structural perfectness and CO oxidation catalysis on aluminum, phosphorous and silicon complexes of corroles

2019 ◽  
Vol 21 (14) ◽  
pp. 7661-7674 ◽  
Author(s):  
Afshan Mohajeri ◽  
Nasim Hassani
Keyword(s):  
Density Functional Theory ◽  
Carbon Monoxide ◽  
Co Oxidation ◽  
Catalytic Oxidation ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Oxidation Catalysis ◽  
Functional Theory ◽  
Oxidation Of Carbon Monoxide

Catalytic oxidation of carbon monoxide on perfect and defective structures of corrole complexes with aluminum, phosphorous and silicon have been investigated by performing density functional theory calculations.

CO oxidation by MoS2-supported Au19 nanoparticles: effects of vacancy formation and tensile strain

2016 ◽  
Vol 18 (19) ◽  
pp. 13232-13238 ◽  
Author(s):  
Soonho Kwon ◽  
Kihyun Shin ◽  
Kihoon Bang ◽  
Hyun You Kim ◽  
Hyuck Mo Lee
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Catalytic Oxidation ◽  
Density Functional ◽  
Tensile Strain ◽  
Density Functional Theory Calculations ◽  
Vacancy Formation ◽  
Oxidation Of Co ◽  
Functional Theory ◽  
Catalytic Oxidation Of Co

The mechanism of the catalytic oxidation of CO activated by MoS2-supported Au19 nanoparticles (NPs) was studied using density functional theory calculations.

scholarly journals Pd/Pt embedded CN monolayers as efficient catalysts for CO oxidation

2019 ◽  
Vol 21 (46) ◽  
pp. 25743-25748
Author(s):  
Yong-Chao Rao ◽  
Xiang-Mei Duan
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Density Functional ◽  
Carbon Nitride ◽  
Density Functional Theory Calculations ◽  
Catalytic Performance ◽  
Functional Theory ◽  
Spin Polarized ◽  
Planar Carbon

The catalytic performance of Pd/Pt embedded planar carbon nitride for CO oxidation has been investigated via spin-polarized density functional theory calculations.

A DFT-D study of the interaction of methane, carbon monoxide, and nitrogen with cation-exchanged SAPO-34

2015 ◽  
Vol 230 (5) ◽  
Author(s):  
Michael Fischer ◽  
Robert G. Bell
Keyword(s):  
Density Functional Theory ◽  
Carbon Monoxide ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Dispersion Correction ◽  
Functional Theory ◽  
Guest Molecules ◽  
Semi Empirical ◽  
Methane Carbon

AbstractDensity-functional theory calculations including a semi-empirical dispersion correction (DFT-D) are employed to study the interaction of small guest molecules (CH

Co-embedded sulfur vacant MoS2 monolayer as a promising catalyst for formaldehyde oxidation: a theoretical evaluation

2021 ◽  
Author(s):  
Thanadol Jitwatanasirikul ◽  
Thanthip Roongcharoen ◽  
Chirawat Chitpakdee ◽  
Siriporn Jungsuttiwong ◽  
Preeyaporn Poldorn ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Catalytic Oxidation ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Theoretical Evaluation ◽  
Functional Theory ◽  
Mos2 Monolayer ◽  
The Density Functional Theory ◽  
Formaldehyde Oxidation ◽  
Complete Catalytic Oxidation

In this work, we theoretically evaluated the complete catalytic oxidation of formaldehyde (HCHO) catalyzed by a Cobalt embedded sulfur vacant MoS2 (Co_Sv-MoS2) monolayer. The density functional theory calculations demonstrate that...

Segregation of Fischer–Tropsch reactants on cobalt nanoparticle surfaces

2014 ◽  
Vol 50 (49) ◽  
pp. 6537-6539 ◽  
Author(s):  
E. A. Lewis ◽  
D. Le ◽  
A. D. Jewell ◽  
C. J. Murphy ◽  
T. S. Rahman ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Carbon Monoxide ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Cobalt Nanoparticles ◽  
Fischer Tropsch ◽  
Functional Theory ◽  
Scanning Tunnelling ◽  
Tunnelling Microscopy ◽  
Cobalt Nanoparticle

Scanning tunnelling microscopy reveals segregation of carbon monoxide and hydrogen, the two Fischer–Tropsch synthesis reactants, on cobalt nanoparticles at catalytically relevant coverages. Density functional theory calculations elucidate the energetics.

CO oxidation over the polyoxometalate-supported single-atom catalysts M1/POM (Fe, Co, Mn, Ru, Rh, Os, Ir, and Pt; POM = [PW12O40]3–): a computational study on the activation of surface oxygen species

2019 ◽  
Vol 48 (18) ◽  
pp. 6228-6235 ◽  
Author(s):  
Chun-Guang Liu ◽  
Li-Long Zhang ◽  
Xue-Mei Chen
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Density Functional ◽  
Computational Study ◽  
Density Functional Theory Calculations ◽  
Catalytic Performance ◽  
Single Atom ◽  
Oxygen Species ◽  
Surface Oxygen ◽  
Functional Theory

Density functional theory calculations have been carried out to explore the catalytic performance of a series of the M1/POM (M = Fe, Co, Mn, Ru, Rh, Os, Ir, and Pt; POM = [PW12O40]3−) single-atom catalysts for CO oxidation.

Oxidation of CO by N2O over Al- and Ti-doped graphene: a comparative study

RSC Advances ◽  
2016 ◽  
Vol 6 (69) ◽  
pp. 64832-64840 ◽  
Author(s):  
Mehdi D. Esrafili ◽  
Fariba Mohammadian-Sabet ◽  
Parisa Nematollahi
Keyword(s):  
Density Functional Theory ◽  
Comparative Study ◽  
Co Oxidation ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Oxidation Of Co ◽  
Functional Theory ◽  
Doped Graphene ◽  
Oxidation Mechanisms

In this work, we employ density functional theory calculations to investigate the CO oxidation mechanisms by N2O molecules over Al- or Ti-doped graphene (Al–/Ti–graphene).

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