CO Oxidation at the Perimeters of an FeO/Pt(111) Interface and how Water Promotes the Activity: A First-Principles Study

ChemSusChem ◽  
2011 ◽  
Vol 5 (5) ◽  
pp. 871-878 ◽  
Author(s):  
Xiang-Kui Gu ◽  
Runhai Ouyang ◽  
Dapeng Sun ◽  
Hai-Yan Su ◽  
Wei-Xue Li
Keyword(s):  
Co Oxidation ◽  
First Principles ◽  
First Principles Study

The tunable effect of nitrogen and boron dopants on a single walled carbon nanotube support on the catalytic properties of a single gold atom catalyst: a first principles study of CO oxidation

2017 ◽  
Vol 5 (32) ◽  
pp. 16653-16662 ◽  
Author(s):  
Sajjad Ali ◽  
Tianfu Liu ◽  
Zan Lian ◽  
Bo Li ◽  
Dang Sheng Su
Keyword(s):  
Carbon Nanotube ◽  
Co Oxidation ◽  
First Principles ◽  
Catalytic Properties ◽  
Gold Atom ◽  
Catalytic Performance ◽  
Single Walled Carbon Nanotube ◽  
Single Walled Carbon ◽  
First Principles Study ◽  
Practical Strategy

Doping of supports is a practical strategy to tune the catalytic performance of a single Au atom in CO oxidation.

A first-principles study of CO oxidation by surface oxygen on Pt-incorporated perovskite catalyst (CaPtxTi1−xO3)

RSC Advances ◽  
2014 ◽  
Vol 4 (58) ◽  
pp. 30530-30535 ◽  
Author(s):  
Qiuju Zhang ◽  
Baihai Li ◽  
Houyuan Wang ◽  
Yange Suo ◽  
Liang Chen
Keyword(s):  
Co Oxidation ◽  
First Principles ◽  
Catalytic Properties ◽  
Prototype System ◽  
Surface Oxygen ◽  
First Principles Calculations ◽  
Perovskite Catalyst ◽  
First Principles Study

In the present work, we investigated the structural and catalytic properties of a prototype system Pt-doped CaTiO3 by means of first principles calculations.

scholarly journals First Principles Study on the CO Oxidation on Mn-Embedded Divacancy Graphene

2018 ◽  
Vol 6 ◽  
Author(s):  
Quanguo Jiang ◽  
Jianfeng Zhang ◽  
Zhimin Ao ◽  
Huajie Huang ◽  
Haiyan He ◽  
...  
Keyword(s):  
Co Oxidation ◽  
First Principles ◽  
First Principles Study

First principles study of CO oxidation on TiO2(110): The role of surface oxygen vacancies

2004 ◽  
Vol 120 (9) ◽  
pp. 4512-4516 ◽  
Author(s):  
Xueyuan Wu ◽  
Annabella Selloni ◽  
Saroj K. Nayak
Keyword(s):  
Co Oxidation ◽  
First Principles ◽  
Oxygen Vacancies ◽  
Surface Oxygen ◽  
First Principles Study

scholarly journals Surface reduction properties of ceria–zirconia solid solutions: a first-principles study

RSC Advances ◽  
2020 ◽  
Vol 10 (8) ◽  
pp. 4664-4671
Author(s):  
Xuesong Cao ◽  
Chenxi Zhang ◽  
Zehua Wang ◽  
Wen Liu ◽  
Xiaomin Sun
Keyword(s):  
Co Oxidation ◽  
Solid Solutions ◽  
First Principles ◽  
Activation Energies ◽  
Lattice Oxygen ◽  
Surface Reduction ◽  
First Principles Study

Activation energies for CO oxidation by lattice oxygen on Ce1−xZrxO2 (x = 0.125, 0.250, 0.375, 0.500, 0.625, 0.750, 0.875) (110) surfaces.

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