@ARTICLE{Song201765,
author={Song, J. and Liu, T. and Ali, S. and Li, B. and Su, D.},
title={The synergy effect and reaction pathway in the oxygen reduction reaction on the sulfur and nitrogen dual doped graphene catalyst},
journal={Chemical Physics Letters},
year={2017},
volume={677},
pages={65-69},
doi={10.1016/j.cplett.2017.03.088},
note={cited By 20},
url={https://www.scopus.com/inward/record.uri?eid=2-s2.0-85016985162&doi=10.1016%2fj.cplett.2017.03.088&partnerID=40&md5=43206a4d0c67a5388666d4abb85b30c4},
abstract={The first-principle calculations are performed to explore the synergy effects between two dopants (N, S) and the detailed reaction pathway of oxygen reduction reaction (ORR) on the graphene catalysts. The co-doping N and S induces the significant spin density and has a strong chemical bonding with oxygen molecule which is not observed on the mono-doped cases. Three different reaction pathways are revealed from the calculations. Due to the large barrier of the O[sbnd]O breaking, the hydrogenation of the adsorbed oxygen molecule is kinetically more favorable. The free energy change of reaction under different electrode potential is also evaluated. © 2017 Elsevier B.V.},
keywords={Catalysts;  Chemical bonds;  Doping (additives);  Electrolytic reduction;  Free energy;  Graphene;  Light polarization;  Molecules, Chemical bondings;  Electrode potentials;  First principle calculations;  Free energy change;  Oxygen molecule;  Oxygen reduction reaction;  Reaction pathways;  Spin densities, Oxygen},
document_type={Article},
source={Scopus},
}

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The co-doping N and S induces the significant spin density and has a strong chemical bonding with oxygen molecule which is not observed on the mono-doped cases. Three different reaction pathways are revealed from the calculations. Due to the large barrier of the O[sbnd]O breaking, the hydrogenation of the adsorbed oxygen molecule is kinetically more favorable. The free energy change of reaction under different electrode potential is also evaluated. © 2017 Elsevier B.V.","keywords":"Catalysts; Chemical bonds; Doping (additives); Electrolytic reduction; Free energy; Graphene; Light polarization; Molecules, Chemical bondings; Electrode potentials; First principle calculations; Free energy change; Oxygen molecule; Oxygen reduction reaction; Reaction pathways; Spin densities, Oxygen","document_type":"Article","source":"Scopus","bibtex":"@ARTICLE{Song201765,\nauthor={Song, J. and Liu, T. and Ali, S. and Li, B. and Su, D.},\ntitle={The synergy effect and reaction pathway in the oxygen reduction reaction on the sulfur and nitrogen dual doped graphene catalyst},\njournal={Chemical Physics Letters},\nyear={2017},\nvolume={677},\npages={65-69},\ndoi={10.1016/j.cplett.2017.03.088},\nnote={cited By 20},\nurl={https://www.scopus.com/inward/record.uri?eid=2-s2.0-85016985162&doi=10.1016%2fj.cplett.2017.03.088&partnerID=40&md5=43206a4d0c67a5388666d4abb85b30c4},\nabstract={The first-principle calculations are performed to explore the synergy effects between two dopants (N, S) and the detailed reaction pathway of oxygen reduction reaction (ORR) on the graphene catalysts. 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