Fundamental analysis of piezocatalysis process on the surfaces of strained piezoelectric materials

Recently, the strain state of a piezoelectric electrode has been found to impact the electrochemical activity taking place between the piezoelectric material and its solution environment. This effect, dubbed piezocatalysis, is prominent in piezoelectric materials because the strain state and electronic state of these materials are strongly coupled. Herein we develop a general theoretical analysis of the piezocatalysis process utilizing well-established piezoelectric, semiconductor, molecular orbital and electrochemistry frameworks. The analysis shows good agreement with experimental results, reproducing the time-dependent voltage drop and H₂ production behaviors of an oscillating piezoelectric Pb(Mg₁/₃Nb₂/₃)O₃-32PbTiO₃ (PMN-PT) cantilever in deionized water environment. This study provides general guidance for future experiments utilizing different piezoelectric materials, such as ZnO, BaTiO₃, PbTiO₃, and PMN-PT. Our analysis indicates a high piezoelectric coupling coefficient and a low electrical conductivity are desired for enabling high electrochemical activity; whereas electrical permittivity must be optimized to balance piezoelectric and capacitive effects.