Issue 18, 2021

P- or S-Doped graphdiyne as a superior metal-free electrocatalyst for the hydrogen evolution reaction: a computational study

Abstract

Searching for stable, efficient, and inexpensive metal-free electrocatalysts for the hydrogen evolution reaction (HER) is crucial for sustainable hydrogen generation. Herein, by means of density functional theory (DFT) computations, we proposed that P- or S-doping can effectively activate the basal plane of graphdiyne (GDY) for the HER. Our results revealed that these P- or S-doped GDY materials exhibit outstanding stability, enhanced electrical conductivity, and excellent magnetic properties. More interestingly, by carefully controlling the site and type of the P or S heteroatom, GDY can exhibit superior catalytic performance for the HER with the hydrogen adsorption free energy (ΔGH*) being near zero, which can be attributed to its moderate p-band centers near the Fermi level. Our work highlights a novel metal-free electrocatalyst for the HER, providing a promising strategy to rationally design highly efficient HER catalysts for sustainable H2 production.

Graphical abstract: P- or S-Doped graphdiyne as a superior metal-free electrocatalyst for the hydrogen evolution reaction: a computational study

Supplementary files

Article information

Article type
Paper
Submitted
07 Feb 2021
Accepted
22 Mar 2021
First published
04 Apr 2021

New J. Chem., 2021,45, 8101-8108

P- or S-Doped graphdiyne as a superior metal-free electrocatalyst for the hydrogen evolution reaction: a computational study

S. Wang, D. Jiao, J. Liu, Y. Shang and J. Zhao, New J. Chem., 2021, 45, 8101 DOI: 10.1039/D1NJ00652E

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