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Developing single atom catalysts (SACs) for chemical reactions of vitalimportance in renewable energy sector has emerged as a need of the hour. Inthis perspective, transition metal based SACs with monolayer phosphorous(phosphorene) as the supporting material are scrutinized for theirelectrocatalytic activity towards oxygen reduction reaction (ORR), oxygenevolution reaction (OER) and hydrogen evolution reaction (HER) from firstprinciple calculations. The detailed screening study has confirmed a breakingof scaling relationship between ORR/OER intermediates resulting in variedactivity trends across the transition metal series. Group 9 and 10 transitionmetal based SACs are identified as potential catalyst candidates with platinumsingle atom offering bifunctional activity for OER and HER with diminishedoverpotentials. Ambient condition stability analysis of SACs confirmed adifferent extent of interaction towards oxygen and water compared to pristinephosphorene suggesting room for improving the stability of phosphorene viachemical functionalization.

Unravelling Single Atom Electrocatalytic Activity of Transition Metal Doped Phosphorene