Bulk and surface oxygen vacancy formation and diffusion in single crystals, ultrathin films, and metal grown oxide structures

2006 ◽  
Vol 125 (7) ◽  
pp. 074711 ◽  
Author(s):  
J. Carrasco ◽  
N. Lopez ◽  
F. Illas ◽  
H.-J. Freund
Keyword(s):  
Oxygen Vacancy ◽  
Single Crystals ◽  
Ultrathin Films ◽  
Vacancy Formation ◽  
Surface Oxygen ◽  
Surface Oxygen Vacancy ◽  
Oxygen Vacancy Formation ◽  
And Diffusion

scholarly journals Surface Oxygen Vacancy Formation Energy Calculations in 34 Orientations of β-Ga2O3 and θ-Al2O3

2020 ◽  
Vol 124 (19) ◽  
pp. 10509-10522 ◽  
Author(s):  
Yoyo Hinuma ◽  
Takashi Kamachi ◽  
Nobutsugu Hamamoto ◽  
Motoshi Takao ◽  
Takashi Toyao ◽  
...  
Keyword(s):  
Oxygen Vacancy ◽  
Formation Energy ◽  
Vacancy Formation Energy ◽  
Vacancy Formation ◽  
Surface Oxygen ◽  
Energy Calculations ◽  
Surface Oxygen Vacancy ◽  
Oxygen Vacancy Formation

Factors determining surface oxygen vacancy formation energy in ternary spinel structure oxides with zinc

2021 ◽  
Author(s):  
Yoyo Hinuma ◽  
Shinya Mine ◽  
Takashi Toyao ◽  
Takashi Kamachi ◽  
Ken-ichi Shimizu
Keyword(s):  
Spinel Structure ◽  
Formation Energy ◽  
Vacancy Formation Energy ◽  
Vacancy Formation ◽  
Important Class ◽  
Surface Oxygen ◽  
Surface Oxygen Vacancy ◽  
Oxygen Vacancy Formation ◽  
Spinel Oxides ◽  
O Vacancy

Spinel oxides are an important class of materials for heterogeneous catalysis including photocatalysis and electrocatalysis. The surface O vacancy formation energy (EOvac) is a critical quantity on catalyst performance because...

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