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Journal of Chemical Physics

Volumn 130, Issue 19, 2009, Pages

Proton diffusion pathways and rates in Y-doped BaZrO3 solid oxide electrolyte from quantum mechanics

(2) Merinov, Boris a Goddard III, William a

a CALIFORNIA INSTITUTE OF TECHNOLOGY (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC LEVELS; CALCULATED VALUES; CHAOTIC FLUCTUATIONS; EXPERIMENTAL VALUES; FAST PROTONS; HYDROGEN ATOMS; HYDROGEN BONDINGS; OXYGEN ATOM; POTENTIAL MINIMA; PROTON DIFFUSION; QUANTUM MECHANICS; QUANTUM-MECHANICAL CALCULATION; SOLID OXIDE ELECTROLYTES; THERMAL VIBRATION; Y-DOPED;

ACTIVATION ENERGY; ATOMS; BINDING SITES; DENSITY FUNCTIONAL THEORY; DIFFUSION; ELECTROLYSIS; ELECTROLYTES; HYDROGEN; HYDROGEN BONDS; OXYGEN; QUANTUM THEORY;

PROTON TRANSFER;

BARIUM; ELECTROLYTE; PROTON; ZIRCONIUM;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; DIFFUSION; KINETICS; QUANTUM THEORY; THERMODYNAMICS;

BARIUM; DIFFUSION; ELECTROLYTES; KINETICS; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; PROTONS; QUANTUM THEORY; THERMODYNAMICS; ZIRCONIUM;

EID: 65949119744 PISSN: 00219606 EISSN: None Source Type: Journal
DOI: 10.1063/1.3122984 Document Type: Article

Times cited : (82)

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