Towards catalytic nitric oxide reduction via oligomerization on boron doped graphene
Artikel i vetenskaplig tidskrift, 2016

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-.

Lewis acid

catalysis

Socket

graphene

plug

reduction

Lewis base

doping

metal free

boron

nitric oxide

Författare

Valentina Cantatore

Kemi och kemiteknik, Energi och material, Oorganisk miljökemi

Itai Panas

Kemi och kemiteknik, Energi och material, Oorganisk miljökemi

Journal of Chemical Physics

0021-9606 (ISSN) 1089-7690 (eISSN)

Vol. 144 151102-

Drivkrafter

Hållbar utveckling

Styrkeområden

Nanovetenskap och nanoteknik

Materialvetenskap

Ämneskategorier

Kemiska processer

Atom- och molekylfysik och optik

Materialkemi

Teoretisk kemi

Nanoteknik

Infrastruktur

C3SE (Chalmers Centre for Computational Science and Engineering)