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.

Energetics of CO oxidation on lanthanide-free perovskite systems: the case of Co-doped SrTiO3

2016 ◽  
Vol 18 (48) ◽  
pp. 33282-33286 ◽  
Author(s):  
Silvia Carlotto ◽  
Marta Maria Natile ◽  
Antonella Glisenti ◽  
Jean-François Paul ◽  
Dimitri Blanck ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Oxidation Of Co ◽  
Functional Theory ◽  
Catalytic Oxidation Of Co ◽  
Complex Metal Oxide ◽  
First Time ◽  
Co Doped

The energetics of the catalytic oxidation of CO on a complex metal oxide are investigated for the first time via density functional theory calculations.

Catalytic oxidation of CO by N2O on neutral Y2MO5 (M = Y, Al) clusters: a density functional theory study

RSC Advances ◽  
2015 ◽  
Vol 5 (93) ◽  
pp. 76651-76659 ◽  
Author(s):  
Hong-Ling Fang ◽  
Lei Xu ◽  
Jia Li ◽  
Bin Wang ◽  
Yong-Fan Zhang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Catalytic Oxidation ◽  
Density Functional ◽  
Catalytic Cycle ◽  
Current Work ◽  
Density Functional Theory Study ◽  
Oxidation Of Co ◽  
Functional Theory ◽  
Catalytic Oxidation Of Co

The full catalytic cycle of CO oxidation by N2O on neutral Y2MO5 (M = Y, Al) clusters has been studied in the current work.

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.

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).

Interface engineering of Ru–Co3O4 nanocomposites for enhancing CO oxidation

2018 ◽  
Vol 6 (23) ◽  
pp. 11037-11043 ◽  
Author(s):  
Changlai Wang ◽  
Shuai Liu ◽  
Dongdong Wang ◽  
Qianwang Chen
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Density Functional ◽  
Catalytic Mechanism ◽  
Density Functional Theory Calculations ◽  
Interface Engineering ◽  
Oxidation Of Co ◽  
Functional Theory

We combine experiment and density functional theory calculations to reveal the catalytic mechanism for the oxidation of CO by constructing a Ru–Co3O4 interface.

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-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...

scholarly journals Impact of tensile strain on the oxygen vacancy migration in SrTiO3: Density functional theory calculations

2013 ◽  
Vol 113 (22) ◽  
pp. 224108 ◽  
Author(s):  
Raied AL-Hamadany ◽  
J. P. Goss ◽  
P. R. Briddon ◽  
Shahin A. Mojarad ◽  
A. G. O'Neill ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Oxygen Vacancy ◽  
Density Functional ◽  
Tensile Strain ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Vacancy Migration
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