Platinum-like HER onset in a GNR/MoS2 quantum dot heterostructure through curvature-dependent electron density reconfiguration

Abstract

Tailoring the curvature-directed lattice strain in GNRs along with optimal surface anchoring of molybdenum disulfide (MoS₂) quantum dots (QDs) can lead to a unique heterostructure with Pt-like HER activity (onset potential −60 mV). The curvature-induced electronic charge redistribution at the curved region in the graphene nanoribbons allows a facile GNR-MoS₂ interfacial charge transfer in the heterostructure, making the interfacial sulfur (S) more active towards the HER. The density functional theory (DFT) calculations confirmed electronically activated interfacial S-based catalytic centers in the curved GNR-based heterostructure leading to Pt-like HER activity.