Oxygen Vacancy Formation on Rutile TiO2(110) and Its Interaction with Molecular Oxygen:  A Theoretical Density Functional Theory Study

2007 ◽  
Vol 111 (45) ◽  
pp. 16941-16945 ◽  
Author(s):  
Nurbosyn U. Zhanpeisov ◽  
Hiroshi Fukumura
Keyword(s):  
Density Functional Theory ◽  
Oxygen Vacancy ◽  
Molecular Oxygen ◽  
Density Functional ◽  
Theoretical Density ◽  
Vacancy Formation ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Rutile Tio2 ◽  
Oxygen Vacancy Formation

First principles analysis of oxygen vacancy formation and migration in Sr2BMoO6 (B = Mg, Co, Ni)

RSC Advances ◽  
2016 ◽  
Vol 6 (38) ◽  
pp. 31968-31975 ◽  
Author(s):  
Shuai Zhao ◽  
Liguo Gao ◽  
Chunfeng Lan ◽  
Shyam S. Pandey ◽  
Shuzi Hayase ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Oxygen Vacancy ◽  
First Principles ◽  
Density Functional ◽  
Dft Method ◽  
Double Perovskites ◽  
Functional Theory ◽  
Oxygen Vacancy Formation ◽  
The Density Functional Theory ◽  
And Migration

In this work, we present a detailed first-principles investigation on the stoichiometric and oxygen-deficient structures of double perovskites, Sr2BMoO6 (B = Mg, Co and Ni), using the density functional theory (DFT) method.

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