Dual Regulation of Piezocatalysis in Metal-Doped MoS 2 : Linking Piezoelectric Coefficient and Electronic Structure

Doping is a recognized strategy to enhance the piezocatalytic performance of MoS 2, but how to simultaneously regulate piezoelectric and electronic properties for efficient charge separation and utilization remains unclear. Here, we systematically compared transition-metal (Mn, Fe, Co, Ni, Cu) and rare-earth (La, Ce) dopants in MoS 2 to elucidate their dual regulatory roles in piezocatalysis. Doped MoS 2 samples were synthesized via a solvothermal method and comprehensively characterized to reveal morphological evolution, phase modulation, and lattice distortion. Piezoresponse force microscopy confirmed enhanced piezoelectric responses in all doped samples; however, the catalytic activity, reflected by MTX degradation, did not follow the same order, indicating that piezoelectric coefficient ( d 33 ) enhancement alone does not ensure superior performance. Density functional theory calculations revealed that dopants modulate the Mo d-band center, thereby tuning the adsorption energetics and charge utilization. Among the dopants, Co achieved the best balance of the piezoelectric response, d-band center position, and 1T-phase stabilization, leading to superior catalytic activity. This comparative study establishes a clear structure–property-activity relationship and provides guidance for rational dopant screening in the design of high-performance piezocatalysts.