Issue 6, 2016

Pyridine derivative/graphene nanoribbon composites as molecularly tunable heterogeneous electrocatalysts for the oxygen reduction reaction

Abstract

In this study, a strategy to design a new class of metal-free electrocatalysts for the oxygen reduction reaction (ORR) was proposed by means of density functional theory (DFT) computations. The electrocatalysts consist of various pyridine derivatives that are anchored on the edge sites of armchair graphene nanoribbons (AGNRs). Our results revealed that these anchored pyridine derivatives have considerably high stability, and the C atoms around the “external” N-dopant possess the largest positive charge, thus facilitating the ORR though a more efficient 4e pathway, in which the first electron is transferred into O2 molecules over a long range in the outer Helmholtz plane (i.e., the ET-OHP mechanism). Among these designed catalysts, the pyrimidine/AGNR exhibits the highest catalytic activity, which can be comparable to that of Pt-based catalysts. Therefore, our computations suggested that the combination of pyridine derivatives with graphene nanoribbons can constitute a novel and well-defined heterogeneous electrocatalyst with good stability and tunable active sites for the ORR, which provides a useful guidance to develop the next-generation of low-cost and metal-free electrocatalysts with accurate N species and content for the ORR in fuel cells.

Graphical abstract: Pyridine derivative/graphene nanoribbon composites as molecularly tunable heterogeneous electrocatalysts for the oxygen reduction reaction

Supplementary files

Article information

Article type
Paper
Submitted
03 Dec 2015
Accepted
16 Jan 2016
First published
18 Jan 2016

Phys. Chem. Chem. Phys., 2016,18, 5040-5047

Pyridine derivative/graphene nanoribbon composites as molecularly tunable heterogeneous electrocatalysts for the oxygen reduction reaction

H. Zhang, J. Zhao and Q. Cai, Phys. Chem. Chem. Phys., 2016, 18, 5040 DOI: 10.1039/C5CP07463K

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements