A comparative study of the CO oxidation reaction over pristine and C-doped boron nitride fullerene

RSC Advances ◽  
2016 ◽  
Vol 6 (21) ◽  
pp. 17172-17178 ◽  
Author(s):  
Mehdi D. Esrafili ◽  
Parisa Nematollahi ◽  
Roghaye Nurazar
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Comparative Study ◽  
Co Oxidation ◽  
Oxidation Reaction ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Co Oxidation Reaction ◽  
Oxidation Mechanisms

In this work, we employ density functional theory calculations to investigate the CO oxidation mechanisms over B12N12 and B11N12C nanocages.

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).

scholarly journals CO oxidation catalysed by Pd-based bimetallic nanoalloys

2015 ◽  
Vol 17 (42) ◽  
pp. 28010-28021 ◽  
Author(s):  
Dennis Palagin ◽  
Jonathan P. K. Doye
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Oxidation Reaction ◽  
Density Functional ◽  
Geometry Optimization ◽  
Energy Barriers ◽  
Functional Theory ◽  
Global Geometry ◽  
Co Oxidation Reaction

Density functional theory based global geometry optimization has been used to demonstrate the crucial influence of the geometry of the catalytic cluster on the energy barriers for the CO oxidation reaction over Pd-based bimetallic nanoalloys.

Density functional theory (DFT) studies of CO oxidation reaction on M13 and Au18M clusters (M = Au, Ag, Cu, Pt and Pd): the role of co-adsorbed CO molecule

RSC Advances ◽  
2016 ◽  
Vol 6 (61) ◽  
pp. 55867-55877 ◽  
Author(s):  
Wenping Zeng ◽  
Jian Tang ◽  
Pu Wang ◽  
Yong Pei
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Oxidation Reaction ◽  
Density Functional ◽  
Model Systems ◽  
Dft Studies ◽  
Functional Theory ◽  
Co Oxidation Reaction ◽  
Adsorbed Co

Using the icosahedra M13 (M = Au, Ag, Cu, Pt, Pd) and heteroatom doped Au18M clusters as model systems, the role of the co-adsorbed CO molecule played in the CO oxidation reaction is explored on the basis of density functional theory (DFT) 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.

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.

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.

scholarly journals Density-functional theory models of Fe(iv)O reactivity in metal–organic frameworks: self-interaction error, spin delocalisation and the role of hybrid exchange

2020 ◽  
Vol 22 (22) ◽  
pp. 12821-12830
Author(s):  
Fernan Saiz ◽  
Leonardo Bernasconi
Keyword(s):  
Density Functional Theory ◽  
Oxidation Reaction ◽  
Density Functional ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Metal Organic ◽  
Organic Framework

We study the reactivity of Fe(iv)O moieties supported by a metal–organic framework (MOF-74) in the oxidation reaction of methane to methanol using all-electron, periodic density-functional theory calculations.

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