Jump to main content
Jump to site search


Charge-compensated co-doping of graphdiyne with boron and nitrogen to form metal-free electrocatalysts for the oxygen reduction reaction

Author affiliations

Abstract

The development of metal-free catalysts for the oxygen reduction reaction (ORR) is critical for rechargeable metal–air batteries and full cells. Various light non-metallic-atom-doped graphdiyne (GDY) materials have been designed based on density functional theory and evaluated as efficient ORR electrocatalysts. Volcano curve correlations between the overpotential and Gibbs adsorption free energies of oxygenated intermediates have been derived for the ORR. Optimized compensated B,N co-doped GDY monolayers exhibit the lowest ORR overpotential of 0.57 V. In compensated B,N co-doped GDY, the B atoms are positioned in the benzene rings, and the N atoms are positioned in the acetylene linkages. Moreover, some B,N co-doped GDYs have two active sites with almost the same catalytic activity: the B atom and the C atom bearing an effective positive charge nearest to the doped N atom. Based on the theoretical analysis, ideal doped GDY monolayers are expected to exhibit comparable catalytic activity to Pt-based catalysts.

Graphical abstract: Charge-compensated co-doping of graphdiyne with boron and nitrogen to form metal-free electrocatalysts for the oxygen reduction reaction

Back to tab navigation

Supplementary files

Article information


Submitted
29 Sep 2019
Accepted
28 Nov 2019
First published
29 Nov 2019

Phys. Chem. Chem. Phys., 2020, Advance Article
Article type
Paper

Charge-compensated co-doping of graphdiyne with boron and nitrogen to form metal-free electrocatalysts for the oxygen reduction reaction

Z. Feng, Y. Ma, Y. Li, R. Li, Y. Tang and X. Dai, Phys. Chem. Chem. Phys., 2020, Advance Article , DOI: 10.1039/C9CP05344A

Social activity

Search articles by author

Spotlight

Advertisements