Molecular adsorption properties of CH4 with noble metals doped onto oxygen vacancy defect of anatase TiO2 (1 0 1) surface: First-principles calculations

2020 ◽  
Vol 514 ◽  
pp. 145900 ◽  
Author(s):  
Long Lin ◽  
Zhengguang Shi ◽  
Jingtao Huang ◽  
Pengtao Wang ◽  
Weiyang Yu ◽  
...  
Keyword(s):  
Oxygen Vacancy ◽  
First Principles ◽  
Noble Metals ◽  
Vacancy Defect ◽  
Anatase Tio2 ◽  
Adsorption Properties ◽  
Molecular Adsorption ◽  
First Principles Calculations

Effects of oxygen vacancy on 3d transition-metal doped anatase TiO2: First principles calculations

2016 ◽  
Vol 647 ◽  
pp. 36-41 ◽  
Author(s):  
Ya Fei Zhao ◽  
Can Li ◽  
Song Lu ◽  
Li Jin Yan ◽  
Yin Yan Gong ◽  
...  
Keyword(s):  
Transition Metal ◽  
Oxygen Vacancy ◽  
First Principles ◽  
Anatase Tio2 ◽  
First Principles Calculations ◽  
Metal Doped

scholarly journals Effect of oxygen vacancy segregation in Au or Pt/oxide hetero-interfaces on electronic structures

RSC Advances ◽  
2017 ◽  
Vol 7 (57) ◽  
pp. 36034-36037 ◽  
Author(s):  
K. Shitara ◽  
A. Kuwabara ◽  
C. A. J. Fisher ◽  
T. Ogawa ◽  
T. Asano ◽  
...  
Keyword(s):  
Oxygen Vacancy ◽  
First Principles ◽  
Electronic Structures ◽  
Noble Metals ◽  
Yttria Stabilized Zirconia ◽  
First Principles Calculations ◽  
Stabilized Zirconia ◽  
Bader Analysis ◽  
Effect Of Oxygen

We investigated the effects of oxygen vacancy segregation on electronic structures in the vicinity of hetero-interfaces between noble metals (Au and Pt) and yttria stabilized zirconia by performing first-principles calculations and Bader analysis.

scholarly journals Oxygen Vacancy Induced Magnetism in Anti-Perovskite Topological Dirac Semimetal Ba3SnO

2021 ◽  
Author(s):  
Javaria Batool ◽  
Syed Muhammad Alay-e-Abbas ◽  
Gustav Johansson ◽  
Waqas Zulfiqar ◽  
Muhammad Arsam Danish ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Oxygen Vacancy ◽  
Electronic Properties ◽  
Thermodynamic Stability ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Vacancy Defect ◽  
Functional Theory ◽  
Dirac Semimetal

The thermodynamic, structural, magnetic and electronic properties of pristine and intrinsic vacancy defect containing topological Dirac semimetal Ba3SnO are studied using first-principles density functional theory calculations. The thermodynamic stability of...

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