scholarly journals The influence of oxygen vacancy and Ce3+ ion positions on the properties of small gold clusters supported on CeO2−x(111)

2020 ◽  
Vol 8 (31) ◽  
pp. 15695-15705
Author(s):  
Julien Engel ◽  
Elise Schwartz ◽  
C. Richard A. Catlow ◽  
Alberto Roldan
Keyword(s):  
Density Functional Theory ◽  
Oxygen Vacancy ◽  
Density Functional ◽  
Oxygen Vacancies ◽  
Gold Clusters ◽  
Functional Theory ◽  
Au Clusters

We studied the influence of oxygen vacancies on small Au clusters supported on CeO2 using dispersion-corrected density functional theory (DFT-D3).

Oxygen vacancy migration in CSZ using density functional theory

2008 ◽  
Vol 1122 ◽  
Author(s):  
Byeong-Eon Lee ◽  
Dae-Hee Kim ◽  
Yeong-Cheol Kim
Keyword(s):  
Density Functional Theory ◽  
Oxygen Vacancy ◽  
Density Functional ◽  
Oxygen Vacancies ◽  
Nearest Neighbor ◽  
Functional Theory ◽  
The Third ◽  
Vacancy Migration ◽  
Neighbor Site ◽  
Formation Energies

AbstractWe studied oxygen migration in calcia-stabilized cubic zirconia (CSZ) using density functional theory. A Ca atom was substituted for a Zr atom in a 2×2×2 ZrO2 cubic supercell, and an oxygen vacancy was produced to satisfy the charge neutrality condition. We found that the formation energies of an oxygen vacancy, as a function of its location with respect to the Ca atom, were varied. The relative formation energies of the oxygen vacancies located at the first-, second-, third-, and fourth-nearest-neighbors were 0.0, −0.07, 0.19, and 0.19 eV, respectively. Therefore, the oxygen vacancy located at the second-nearest-neighbor site of the Ca atom was the most favorable, the oxygen vacancy located at the first-nearest-neighbor site was the second most favorable, and the oxygen vacancies at the third- and fourth-nearest-neighbor sites were the least favorable. We also calculated the energy barriers for the oxygen vacancy migration between oxygen sites. The energy barriers between the first and the second nearest sites, the second and third nearest sites, and the third and fourth nearest sites were 0.11, 0.46, and 0.23 eV, respectively. Therefore, the oxygen vacancies favored the first- and second-nearest-neighbor oxygen sites when they drifted under an electric field.

scholarly journals A quantum-mechanical investigation of oxygen vacancies and copper doping in the orthorhombic CaSnO3 perovskite

2018 ◽  
Vol 20 (32) ◽  
pp. 20970-20980 ◽  
Author(s):  
Jefferson Maul ◽  
Iêda Maria Garcia dos Santos ◽  
Julio Ricardo Sambrano ◽  
Silvia Casassa ◽  
Alessandro Erba
Keyword(s):  
Density Functional Theory ◽  
Oxygen Vacancy ◽  
Electronic Properties ◽  
Density Functional ◽  
Oxygen Vacancies ◽  
Quantum Mechanical ◽  
Functional Theory ◽  
Copper Doping ◽  
Oxygen Vacancy Formation ◽  
Mechanical Investigation

In this study we explore the implications of oxygen vacancy formation and of copper doping in the orthorhombic CaSnO3 perovskite, by means of density functional theory, focusing on energetic and electronic properties.

scholarly journals Study on the adsorption selection of CH$$_4$$ on CuO (110) versus (111) surfaces: a density functional theory study

2021 ◽  
Vol 3 (4) ◽  
Author(s):  
Long Lin ◽  
Linwei Yao ◽  
Shaofei Li ◽  
Zhengguang Shi ◽  
Kun Xie ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Adsorption Capacity ◽  
Active Sites ◽  
Density Functional ◽  
Oxygen Vacancies ◽  
Density Functional Theory Calculations ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Strong Adsorption ◽  
Selection Of

AbstractFinding the active sites of suitable metal oxides is a key prerequisite for detecting CH$$_4$$ 4 . The purpose of the paper is to investigate the adsorption of CH$$_4$$ 4 on intrinsic and oxygen-vacancies CuO (111) and (110) surfaces using density functional theory calculations. The results show that CH$$_4$$ 4 has a strong adsorption energy of −0.370 to 0.391 eV at all site on the CuO (110) surface. The adsorption capacity of CH$$_4$$ 4 on CuO (111) surface is weak, ranging from −0.156 to −0.325 eV. In the surface containing oxygen vacancies, the adsorption capacity of CuO surface to CH$$_4$$ 4 is significantly stronger than that of intrinsic CuO surface. The results indicate that CuO (110) has strong adsorption and charge transfer capacity for CH$$_4$$ 4 , which may provide experimental guidance.

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...

scholarly journals Density functional theory (DFT) investigation on the structure and photocatalysis properties of double-perovskite Gd1−xCaxBaCo2O5+δ (0 ≤ x ≤ 0.4)

RSC Advances ◽  
2019 ◽  
Vol 9 (35) ◽  
pp. 20161-20168
Author(s):  
Rong Zhang ◽  
Bo Xiang ◽  
Lei Xu ◽  
Liru Xia ◽  
Chunhua Lu
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Density Functional ◽  
Oxygen Vacancies ◽  
Catalytic Efficiency ◽  
Double Perovskite ◽  
Functional Theory ◽  
Ca Doping ◽  
Valence States

Ca-doping affects the overall catalytic efficiency by adjusting the distribution of Co valence states and oxygen vacancies due to the strengthening of the charge transfer between O-2p and Co-3d orbitals upon substitution of Gd by Ca.

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