Issue 11, 2019

Effect of nitrogen-doping configuration in graphene on the oxygen reduction reaction

Abstract

In this study, we investigate the oxygen reduction reaction (ORR) reactivity of nitrogen-doped graphene by using density functional theory (DFT), a computational quantum mechanical technique. Four doping configurations and five models were comprehensively studied: quaternary nitrogen (NQ), pyrrolic nitrogen (N5), two forms of pyridinic nitrogen (N6, N6nH) and three-pyridinic nitrogen (3N6). Models for possible sites during each step of ORR were set up and visualized to provide a platform to calculate the free energy of the reaction pathway to determine the suitability of each doping scenario. Associative mechanisms were displayed by all models except N5, which showed dissociative mechanism. The calculated free energy pathways demonstrate that the ranking of the reactivity for ORR by different nitrogen configurations from most reactive to least reactive is N6, NQ, N6nH, 3N6, and N5. Spin density and charge density aid in describing levels of reactivity.

Graphical abstract: Effect of nitrogen-doping configuration in graphene on the oxygen reduction reaction

Supplementary files

Article information

Article type
Paper
Submitted
16 oct. 2018
Accepted
25 déc. 2018
First published
19 févr. 2019
This article is Open Access
Creative Commons BY license

RSC Adv., 2019,9, 6035-6041

Effect of nitrogen-doping configuration in graphene on the oxygen reduction reaction

S. Tai and B. K. Chang, RSC Adv., 2019, 9, 6035 DOI: 10.1039/C8RA08576E

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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