Towards catalytic nitric oxide reduction via oligomerization on boron doped graphene
Journal article, 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

Author

Valentina Cantatore

Chalmers, Chemistry and Chemical Engineering, Energy and Material, Environmental Inorganic Chemistry

Itai Panas

Chalmers, Chemistry and Chemical Engineering, Energy and Material, Environmental Inorganic Chemistry

Journal of Chemical Physics

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

Vol. 144 151102-

Driving Forces

Sustainable development

Areas of Advance

Nanoscience and Nanotechnology (2010-2017)

Materials Science

Subject Categories

Chemical Process Engineering

Atom and Molecular Physics and Optics

Materials Chemistry

Theoretical Chemistry

Nano Technology

Infrastructure

C3SE (Chalmers Centre for Computational Science and Engineering)

More information

Created

10/8/2017