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

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.

A first principles study of CO oxidation over gold clusters: The catalytic role of boron nitride support and water

2019 ◽  
Vol 471 ◽  
pp. 44-53 ◽  
Author(s):  
Shi-En Fu ◽  
Chen-Hao Yeh ◽  
Pin-Jun Lin ◽  
Santhanamoorthi Nachimuthu ◽  
Jyh-Chiang Jiang
Keyword(s):  
Boron Nitride ◽  
Co Oxidation ◽  
First Principles ◽  
Gold Clusters ◽  
First Principles Study ◽  
Catalytic Role

scholarly journals First-principles study of bulk and surface oxygen vacancies in SrTiO3 crystal

2009 ◽  
Vol 72 (1) ◽  
pp. 53-57 ◽  
Author(s):  
V. E. Alexandrov ◽  
E. A. Kotomin ◽  
J. Maier ◽  
R. A. Evarestov
Keyword(s):  
First Principles ◽  
Oxygen Vacancies ◽  
Surface Oxygen ◽  
First Principles Study

Oxygen vacancies induced ferromagnetic behaviors in Co3O4–: An experimental and first-principles study

2018 ◽  
Vol 660 ◽  
pp. 287-293 ◽  
Author(s):  
P. Wang ◽  
C. Jin ◽  
P. Li ◽  
D.X. Zheng ◽  
J.L. Gong ◽  
...  
Keyword(s):  
First Principles ◽  
Oxygen Vacancies ◽  
First Principles Study
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