A multiscale theoretical methodology for the calculation of electrochemical observables from ab initio data: Application to the oxygen reduction reaction in a Pt(1 1 1)-based polymer electrolyte membrane fuel cell

Electrochimica Acta

Volumn 56, Issue 28, 2011, Pages 10842-10856

  De Morais, Rodrigo Ferreira ^a   Sautet, Philippe ^b   Loffreda, David ^b   Franco, Alejandro A ^a  

^a CEA GRENOBLE   (France)

^b UNIVERSITÉ DE LYON   (France)

Author keywords

Density Functional Theory; Elementary kinetics; Multiscale modeling; ORR mechanism; PEMFC

Indexed keywords

AB INITIO; ACTIVATION BARRIERS; CELL LEVELS; DENSITY FUNCTIONAL THEORY CALCULATIONS; DISSOCIATIVE ADSORPTION; I - V CURVE; KINETIC MODELS; KINETIC RATES; MEAN FIELD MODELS; MESOSCALE LEVELS; MICRO-SCALES; MULTISCALE MODELING; MULTISCALES; NANO SCALE; OXYGEN REDUCTION REACTION; PEMFC CATHODE; PT(111); SURFACE COVERAGES; SURFACE SPECIES; TRANSIENT OPERATION; WATER TRANSPORT;

ADSORPTION; CALCULATIONS; DENSITY FUNCTIONAL THEORY; ELECTRIC FIELDS; ELECTROLYTIC REDUCTION; FUNCTIONAL POLYMERS; KINETICS; MEAN FIELD THEORY; PHOTODISSOCIATION; PLATINUM; POLYELECTROLYTES; PROTON EXCHANGE MEMBRANE FUEL CELLS (PEMFC); REACTION RATES;

MOLECULAR OXYGEN;

EID: 81355138811     PISSN: 00134686     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.electacta.2011.05.109     Document Type: Conference Paper

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