Spectroscopic properties of oxygen vacancies in monoclinicHfO2calculated with periodic and embedded cluster density functional theory

2007 ◽  
Vol 75 (20) ◽  
Author(s):  
D. Muñoz Ramo ◽  
J. L. Gavartin ◽  
A. L. Shluger ◽  
G. Bersuker
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Oxygen Vacancies ◽  
Spectroscopic Properties ◽  
Functional Theory ◽  
Cluster Density

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.

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 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.

Theoretical first step towards an understanding of the uranyl ion sorption on the rutile TiO2(110) face: A DFT periodic and cluster study

2006 ◽  
Vol 94 (9-11) ◽  
Author(s):  
H. Perron ◽  
C. Domain ◽  
Jerome Roques ◽  
R. Drot ◽  
E. Simoni ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Uranyl Ion ◽  
Dft Study ◽  
Functional Theory ◽  
Rutile Tio2 ◽  
Ion Sorption ◽  
First Results ◽  
Cluster Density

First results of a periodic and cluster Density Functional Theory (DFT) study of the uranyl ion (UO

scholarly journals Computational investigation of Zn-doped and undoped SrEu2Fe2O7 as potential mixed electron and proton conductors

RSC Advances ◽  
2020 ◽  
Vol 10 (66) ◽  
pp. 39988-39994
Author(s):  
Zongzi Jin ◽  
Ranran Peng ◽  
Yunpeng Xia ◽  
Zhenbin Wang ◽  
Wei Liu
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Oxygen Vacancies ◽  
Density Functional Theory Calculations ◽  
Proton Conductors ◽  
Computational Investigation ◽  
Functional Theory ◽  
Proton Defects

Density functional theory calculations are employed to investigate the formation and conducting behaviors of oxygen vacancies and proton defects in Ruddlesden–Popper oxide SrEu2Fe2O7.

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