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.

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.

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.

Pd1/BN as a promising single atom catalyst of CO oxidation: a dispersion-corrected density functional theory study

RSC Advances ◽  
2015 ◽  
Vol 5 (103) ◽  
pp. 84381-84388 ◽  
Author(s):  
Zhansheng Lu ◽  
Peng Lv ◽  
Jie Xue ◽  
Huanhuan Wang ◽  
Yizhe Wang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Metal Atom ◽  
Density Functional ◽  
Single Atom ◽  
Two Dimensional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Metal Atoms ◽  
Two Dimensional Materials

Single metal atom catalysts exhibit extraordinary activity in a large number of reactions, and some two-dimensional materials (such as graphene and h-BN) are found to be prominent supports to stabilize single metal atoms.

scholarly journals Two Gold Surfaces and a Cluster with Remarkable Reactivity for CO Oxidation, a Density Functional Theory Study

2011 ◽  
Vol 54 (5-7) ◽  
pp. 415-423 ◽  
Author(s):  
A. Hussain ◽  
A. J. Muller ◽  
B. E. Nieuwenhuys ◽  
J. M. Gracia ◽  
J. W. Niemantsverdriet
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Gold Surfaces ◽  
Functional Theory
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