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Towards catalytic nitric oxide reduction via oligomerization on boron doped graphene

Valentina Cantatore (Institutionen för kemi och kemiteknik, Oorganisk miljökemi) ; Itai Panas (Institutionen för kemi och kemiteknik, Oorganisk miljökemi)
Journal of Chemical Physics (0021-9606). Vol. 144 (2016), p. 151102.
[Artikel, refereegranskad vetenskaplig]

We use Density Functional Theory (DFT) to describe a novel way for metal free catalytic reduction of nitric oxide NO utilizing boron doped graphene. The present study is based on the observation that boron doped graphene and O-N=N-O- act as Lewis acid-base pair allowing the graphene surface to act as a catalyst. The process implies electron assisted N=N bond formation prior to N-O dissociation. Two N2 + O2 product channels, one of which favoring N2O formation, are envisaged as outcome of the catalytic process. Beside, we show also that the N2 + O2 formation pathways are contrasted by a side reaction that brings to N3O3- formation and decomposition into N2O + NO2-.

Nyckelord: catalysis, graphene, boron, doping, nitric oxide, metal free, reduction, Lewis acid, Lewis base, Socket, plug



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Denna post skapades 2016-04-16. Senast ändrad 2016-04-19.
CPL Pubid: 234801