Rapid surface reconstruction strategies for oxygen evolution reactions: chemical grafting of MXene quantum dots on Ni–Co layered double hydroxides

Abstract

The surface reconstruction of transition metal-based catalysts with their specific catalytic mechanism is currently one of the hotspots and difficulties in the electrocatalytic oxygen evolution reaction (OER). Herein, a chemical grafting strategy was proposed to facilitate the surface reconstruction of Ni–Co layered double hydroxide@MXene quantum dot (Ni–Co LDH@MQDs) electrocatalysts to optimize the OER kinetics. The surface reconstruction of Ni–Co LDH@MQDs was predicted and monitored by a combination of ab initio molecular dynamics, density functional theory and experimental verification. Compared with weak electrostatic bonds, the rapid surface evolution of electrocatalysts can be revealed due to the strong chemical grafting between the MQDs and LDHs. The reconstituted Ni–Co LDH@MQD electrocatalysts undergo an unconventional bifunctional mechanism to lower the barriers of the rate-limiting step of the OER. This work provides a research strategy for transition metal catalysts for efficient catalysis by designing surface reconfiguration.