Issue 6, 2020

Unraveling the single-atom electrocatalytic activity of transition metal-doped phosphorene

Abstract

The development of single-atom catalysts (SACs) for chemical reactions of vital importance in the renewable energy sector has emerged as an urgent priority. In this perspective, transition metal-based SACs with monolayer phosphorous (phosphorene) as the supporting material are scrutinized for their electrocatalytic activity towards the oxygen reduction reaction (ORR), oxygen evolution reaction (OER), and hydrogen evolution reaction (HER) from first-principle calculations. The detailed screening study has confirmed a breaking of the scaling relationship between the ORR/OER intermediates, resulting in various activity trends across the transition metal series. Groups 9 and 10 transition metal-based SACs are identified as potential catalyst candidates with the platinum single atom offering bifunctional activity for OER and HER with diminished overpotentials. Ambient condition stability analysis of SACs confirmed a different extent of interaction towards oxygen and water compared to pristine phosphorene, suggesting room for improving the stability of phosphorene via chemical functionalization.

Graphical abstract: Unraveling the single-atom electrocatalytic activity of transition metal-doped phosphorene

Supplementary files

Article information

Article type
Paper
Submitted
13 mar 2020
Accepted
21 apr 2020
First published
21 apr 2020
This article is Open Access
Creative Commons BY-NC license

Nanoscale Adv., 2020,2, 2410-2421

Unraveling the single-atom electrocatalytic activity of transition metal-doped phosphorene

A. S. Nair, R. Ahuja and B. Pathak, Nanoscale Adv., 2020, 2, 2410 DOI: 10.1039/D0NA00209G

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