Oxygen Evolution Reaction on Nitrogen-Doped Defective Carbon Nanotubes and Graphene.

ABSTRACT: The realization of a hydrogen economy would be facilitated by the discovery of a water-splitting electrocatalyst that is efficient, stable under operating conditions, and composed of earth-abundant elements. Density functional theory simulations within a simple thermodynamic model of the more difficult half-reaction, the anodic oxygen evolution reaction (OER), with a single-walled carbon nanotube as a model catalyst, show that the presence of 0.3-1% nitrogen reduces the required OER overpotential significantly compared to the pristine nanotube. We performed an extensive exploration of systems and active sites with various nitrogen functionalities (graphitic, pyridinic, or pyrrolic) obtained by introducing nitrogen and simple lattice defects (atomic substitutions, vacancies, or Stone-Wales

SUBMITTER: Murdachaew G 

PROVIDER: S-EPMC6240890 | biostudies-literature | 2018 Nov

REPOSITORIES: biostudies-literature