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
Itai Panas
Chalmers, Chemistry and Chemical Engineering, Energy and Material
Journal of Chemical Physics
0021-9606 (ISSN) 1089-7690 (eISSN)
Vol. 144 151102-Driving Forces
Sustainable development
Areas of Advance
Nanoscience and Nanotechnology (SO 2010-2017, EI 2018-)
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)