Density functional theory-based electrochemical models for the oxygen reduction reaction: Comparison of modeling approaches for electric field and solvent effects

Journal of Computational Chemistry

Volumn 32, Issue 16, 2011, Pages 3399-3408

  Yeh, Kuan Yu ^a   Janik, Michael J ^a  

^a The Pennsylvania State University   (United States)

Author keywords

density functional theory; electrocatalysis; oxygen reduction reaction; PEMFC cathode; salvation

Indexed keywords

COUPLED EFFECT; DENSITY FUNCTIONALS; ELECTROCHEMICAL MODELS; ELECTRODE POTENTIALS; ELEMENTARY REACTION; LOCAL ELECTRIC FIELD; LONG RANGE; MODELING APPROACH; OXYGEN REDUCTION; OXYGEN REDUCTION REACTION; OXYGEN REDUCTION REACTION KINETICS; PEMFC CATHODE; POTENTIAL-DEPENDENT; PT(111); REACTION ENERGETICS; REACTION PATHS; SALVATION; SOLVENT EFFECTS; SOLVENT MOLECULES; SOLVENT-SOLVENT INTERACTIONS; SURFACE ADSORBATES; VACUUM INTERFACES;

ADSORBATES; DENSITY FUNCTIONAL THEORY; ELECTRIC FIELDS; ELECTROCATALYSIS; ELECTROCHEMICAL ELECTRODES; ELECTROLYSIS; ELECTROLYTIC REDUCTION; PLATINUM; REACTION KINETICS; SOLVENTS;

MOLECULAR OXYGEN;

EID: 80054715564     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21919     Document Type: Article

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