Role of vacancy and metal doping on combustive oxidation of Zr/ZrO 2 core-shell particles

Surface Science

Volumn 604, Issue 23-24, 2010, Pages 2116-2128

  Kwak, Hyunwook ^a   Chaudhuri, Santanu ^a  

^a WASHINGTON STATE UNIVERSITY   (United States)

Author keywords

Combustion kinetics; Defects; Density functional theory

Indexed keywords

CHEMICAL ACTIVITIES; COMBUSTION KINETICS; COMBUSTION PRO-CESS; COMBUSTION REACTIONS; CORE-SHELL PARTICLE; DEFECT STABILITY; DENSITY FUNCTIONALS; DENSITY-FUNCTIONAL METHODS; DIFFUSION-REACTION MODEL; ENERGETIC STABILITY; FIRST-PRINCIPLES; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES MODEL; IONIC TRANSPORTS; METAL IMPURITIES; METAL PARTICLE; METAL-DOPED; METAL-DOPING; OPTIMAL POINTS; OPTIMAL REACTION CONDITION; OXYGEN VACANCY DEFECTS; PERIODIC TABLE; RELATIVE LOCATION; SCREENING STRATEGY; SURFACE DEFECT STATE; SURFACE DENSITY; SURFACE REACTIVITY; SURFACE TERMINATION; SUSTAINED COMBUSTION; THERMODYNAMIC INFORMATION; TRANSITION METAL DOPING; VACANCY DIFFUSION;

CHEMICAL STABILITY; CHEMISORPTION; COMBUSTION SYNTHESIS; DEFECT DENSITY; DIFFUSION; DOPING (ADDITIVES); IMPURITIES; METALS; OPTIMIZATION; OXYGEN; OXYGEN VACANCIES; REACTION RATES; SURFACE DEFECTS; SYNTHESIS (CHEMICAL); VACANCIES; ZIRCONIUM; ZIRCONIUM ALLOYS;

DENSITY FUNCTIONAL THEORY;

EID: 78049321667     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2010.09.002     Document Type: Article

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