First principles study of morphology, doping level, and water solvation effects on the catalytic mechanism of nitrogen-doped graphene in the oxygen reduction reaction

ChemCatChem

Volumn 6, Issue 9, 2014, Pages 2662-2670

  Kwak, Dohyun ^a   Khetan, Abhishek ^b   Noh, Seunghyo ^c   Pitsch, Heinz ^b   Han, Byungchan ^a  

^a Daegu Gyeongbuk Institute of Science and Technology   (South Korea)

^b RWTH AACHEN UNIVERSITY   (Germany)

^c TOKYO INSTITUTE OF TECHNOLOGY   (Japan)

Author keywords

density functional calculations; edge effects; graphene; heterogeneous catalyst; oxygen reduction

Indexed keywords

CALCULATIONS; DENSITY FUNCTIONAL THEORY; ELECTROLYTIC REDUCTION; FREE ENERGY; GIBBS FREE ENERGY; GRAPHENE; GROUND STATE; MORPHOLOGY; OXYGEN; SOLVATION;

EDGE EFFECT; FIRST-PRINCIPLES DFT CALCULATIONS; FIRST-PRINCIPLES STUDY; GROUND-STATE STRUCTURES; HETEROGENEOUS CATALYST; NITROGEN DOPED GRAPHENE; OXYGEN REDUCTION; OXYGEN REDUCTION REACTION;

DOPING (ADDITIVES);

EID: 84925642749     PISSN: 18673880     EISSN: 18673899     Source Type: Journal    
DOI: 10.1002/cctc.201402248     Document Type: Article

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