Boosting
Graphene Reactivity with Oxygen by Boron
Doping: Density Functional Theory Modeling of the Reaction Path.
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Abstract
Graphene
(G) reactivity toward oxygen is very poor, which limits
its use as electrode for the oxygen reduction reaction (ORR). Contrarily,
boron-doped graphene was found to be an excellent catalyst for the
ORR. Through a density functional study, comparing molecular and periodic
approaches and different functionals (B3LYP vs PBE), we show how substitutional
boron in the carbon sheet can boost the reactivity with oxygen leading
to the formation of bulk borates covalently bound to graphene (BO<sub>3</sub>–G) in oxygen-rich conditions. These species are highly
interesting intermediates for the OO breaking step in the
reduction process of O<sub>2</sub> to form H<sub>2</sub>O as they
are energetically stable