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/content/aip/journal/jcp/144/15/10.1063/1.4947216
2016-04-19
2016-12-06

Abstract

We use density functional theory to describe a novel way for metal free catalytic reduction of nitric oxide NO utilizing borondopedgraphene. The present study is based on the observation that borondopedgraphene 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 N + O product channels, one of which favoring NO formation, are envisaged as outcome of the catalytic process. Besides, we show also that the N + Oformation pathways are contrasted by a side reaction that brings to NOformation and decomposition into NO + NO.

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