Oxygen molecule dissociation on carbon nanostructures with different types of nitrogen doping

TL;DR

This study uses density functional theory to analyze how different nitrogen doping types in carbon nanostructures lower oxygen dissociation energy barriers, offering insights into oxygen reduction reactions.

Contribution

It reveals that all nitrogen doping types reduce energy barriers, with graphite-like and Stone-Wales defect nitrogen being most effective, especially at higher concentrations.

Findings

Graphite-like nitrogen and Stone-Wales defect nitrogen significantly lower energy barriers.

Higher nitrogen concentration further reduces dissociation barriers.

Doping effects are linked to changes in { extbackslash}pi* orbitals and work functions.

Abstract

Energy barrier of oxygen molecule dissociation on carbon nanotube or graphene with different types of nitrogen doping is investigated using density functional theory. The results show that the energy barriers can be reduced efficiently by all types of nitrogen doping in both carbon nanotubes and graphene. Graphite-like nitrogen and Stone-Wales defect nitrogen decrease the energy barrier more efficiently than pyridine-like nitrogen, and a dissociation barrier lower than 0.2 eV can be obtained. Higher nitrogen concentration reduces the energy barrier much more efficiently for graphite-like nitrogen. These observations are closely related to partial occupation of {\pi}* orbitals and change of work functions. Our results thus provide useful insights into the oxygen reduction reactions.