Modulating interfacial charge distribution of single atoms confined in molybdenum phosphosulfide heterostructures for high efficiency hydrogen evolution

The interfacial charge of active centers in heterogeneous catalysts modulates the sorption–desorption of intermediates. However, it is challenging to bridge the interfacial charge distribution and catalytic activity. Herein, a facile galvanostatic deposition strategy is used to anchor cost-effective ruthenium (Ru) single atoms (SAs) into MoS2/MoP heterosturctures on carbon cloth ([email protected]2/MoP/Ru SAs). Electrochemical test of [email protected]2/MoP/Ru SAs reveals superior alkaline hydrogen evolution reaction (HER) activity with low overpotential of 45 and 114 mV at the current of −10 and −100 mA cmgeo–2, respectively. The [email protected]2/MoP/Ru SAs also exhibit high stability for at least 100 h. Dual-pathway kinetic analysis and density functional theory (DFT) calculation clearly unravel the importance of synergy and charge redistribution between the interfaces of MoS2/MoP and Ru SAs, which modulate adsorption and desorption of intermediates. This work correlates the synergy in conjunction with interfacial charge distribution to promote catalytic activity, taking as a guide to get new insight into the design of advanced electrocatalysts.