Communication: Towards catalytic nitric oxide reduction via oligomerization on boron doped graphene

J Chem Phys. 2016 Apr 21;144(15):151102. doi: 10.1063/1.4947216.

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 N2 + O2 product channels, one of which favoring N2O formation, are envisaged as outcome of the catalytic process. Besides, we show also that the N2 + O2formation pathways are contrasted by a side reaction that brings to N3O3 (-)formation and decomposition into N2O + NO2 (-).