Modulating Surface Electron Density of Heterointerface with Bio-Inspired Light-Trapping Nano-Structure to Boost...

Herein, inspired by natural sunflower heads' properties increasing the temperature of dish-shaped flowers by tracking the sun, a novel hybrid heterostructure (MoS₂ /Ni₃ S₂ @CA, CA means carbon nanowire arrays) with the sunflower-like structure to boost the kinetics of water splitting is proposed. Density functional theory (DFT) reveals that it can modulate the active electronic states of NiMo atoms around the Fermi-level through the charge transfer between the metallic atoms of Ni₃ S₂ and MoMo bonds of MoS₂ to boost overall water splitting. Most importantly, the finite difference time domain (FDTD) could find that its unique bio-inspired micro-nano light-trapping structure has high solar photothermal conversion efficiency. With the assistance of the photothermal field, the kinetics of water-splitting is improved, affording low overpotentials of 96 and 229 mV at 10 mA cm^-2 for HER and OER, respectively. Moreover, the Sun-MoS₂ /Ni₃ S₂ @CA enables the overall alkaline water splitting at a low cell voltage of 1.48 and 1.64 V to achieve 10 and 100 mA cm^-2 with outstanding catalytic durability. This study may open up a new route for rationally constructing bionic sunflower micro-nano light-trapping structure to maximize their photothermal conversion and electrochemical performances, and accelerate the development of nonprecious electrocatalysts for overall water splitting.