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
Chalmers, Kemi och kemiteknik, Energi och material
Itai Panas
Chalmers, Kemi och kemiteknik, Energi och material
Journal of Chemical Physics
0021-9606 (ISSN) 1089-7690 (eISSN)
Vol. 144 151102-Drivkrafter
Hållbar utveckling
Styrkeområden
Nanovetenskap och nanoteknik (SO 2010-2017, EI 2018-)
Materialvetenskap
Ämneskategorier
Kemiska processer
Atom- och molekylfysik och optik
Materialkemi
Teoretisk kemi
Nanoteknik
Infrastruktur
C3SE (Chalmers Centre for Computational Science and Engineering)