Jump to main content
Jump to site search


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

Abstract

The development of metal-free catalysts for 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 the 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 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 benzene rings, and the N atoms are positioned in 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, the ideal doped GDY monolayers are expected to exhibit comparable catalytic activity to Pt-based catalysts.

Back to tab navigation

Supplementary files

Publication details

The article was received on 29 Sep 2019, accepted on 28 Nov 2019 and first published on 29 Nov 2019


Article type: Paper
DOI: 10.1039/C9CP05344A
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript

  •   Request permissions

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

    Z. Feng, Y. Ma, Y. Li, R. Li, Y. Tang and X. Dai, Phys. Chem. Chem. Phys., 2019, Accepted Manuscript , DOI: 10.1039/C9CP05344A

Search articles by author

Spotlight

Advertisements