scholarly journals Density Functional Theory Calculations of Oxygen Vacancy Formation and Subsequent Molecular Adsorption on Oxide Surfaces

2018 ◽  
Vol 122 (51) ◽  
pp. 29435-29444 ◽  
Author(s):  
Yoyo Hinuma ◽  
Takashi Toyao ◽  
Takashi Kamachi ◽  
Zen Maeno ◽  
Satoru Takakusagi ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Oxygen Vacancy ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Vacancy Formation ◽  
Oxide Surfaces ◽  
Molecular Adsorption ◽  
Functional Theory ◽  
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.

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...

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.

Density functional theory with modified dispersion correction for metals applied to molecular adsorption on Pt(111)

2016 ◽  
Vol 18 (28) ◽  
pp. 19118-19122 ◽  
Author(s):  
M. P. Andersson
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Molecular Adsorption ◽  
Dispersion Correction ◽  
Functional Theory

We have performed density functional theory calculations using our modified DFT-D2 dispersion correction for metals to investigate adsorption of a range of molecules on Pt(111).

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