Oxygen vacancy formation and migration in Ce1-x Zrx O2 catalyst: A DFT+U calculation

Journal of Chemical Physics

Volumn 132, Issue 21, 2010, Pages

  Chen, Hsin Tsung ^a   Chang, Jee Gong ^a  

^a NATIONAL CENTER FOR HIGH PERFORMANCE COMPUTING   (Taiwan)

Author keywords

[No Author keywords available]

Indexed keywords

COULOMB CORRECTIONS; DOPED CERIA; ELECTRONIC MODIFICATIONS; GAIN INSIGHT; OXYGEN MIGRATION; OXYGEN STORAGE CAPACITY; OXYGEN VACANCY MIGRATION; SPIN-POLARIZED DENSITY FUNCTIONAL THEORY;

ACTIVATION ENERGY; CATALYSTS; CERIUM; CERIUM COMPOUNDS; DENSITY FUNCTIONAL THEORY; DOPING (ADDITIVES); OXYGEN; ZIRCONIA; ZIRCONIUM;

OXYGEN VACANCIES;

EID: 77953602530     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3429314     Document Type: Article

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