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

Valentina Cantatore | Zendy; Itai Panas | Zendy

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

Author(s) -

Valentina Cantatore,

Itai Panas

Publication year - 2016

Publication title -

the journal of chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.071

H-Index - 357

eISSN - 1089-7690

pISSN - 0021-9606

DOI - 10.1063/1.4947216

Subject(s) - catalysis , graphene , chemistry , dissociation (chemistry) , density functional theory , lewis acids and bases , nitric oxide , oxide , boron , inorganic chemistry , photochemistry , boron oxide , combinatorial chemistry , materials science , nanotechnology , computational chemistry , organic chemistry

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 (-).

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