Oxygen Vacancy‐Enhanced Centrosymmetric Breaking of SrFeO3‐x for Piezoelectric‐Catalyzed Synthesis of H2O2

Normally, only noncentrosymmetric structure of the materials can potentially be piezoelectric. Thus, it is limited in the field of piezoelectricity for the centrosymmetric structure of the material. In this work, the performance of piezoelectricity is successfully achieved from centrosymmetric SrFeO3‐x by modulating oxygen vacancies, which have a surface piezoelectric potential up to 93 mV by using Kelvin‐probe force microscopy (KPFM). Moreover, the piezoelectric effects of SrFeO3‐x are also evaluated by piezoelectric catalytic effect and density functional theory calculations (DFT). The results show that the piezo‐catalytic degradation of tetracycline reaches 96% after 75 min by ultrasonic mechanical vibration and the production of H2O2 by SrFeO3‐x piezoelectric synthesis could reach 1821 µmol L−1. In addition, the DFT results indicate that the intrinsic effect of oxygen vacancies effectively promotes the adsorption and activation of O2 and H2O as well as intermediates and improves the piezoelectric catalytic activity. This work provides an effective basis for realizing the piezoelectricity of centrosymmetric materials and regulating the development of piezoelectric catalytic properties. In this paper, the oxygen vacancy content is modulated to break its central symmetry. Excellent piezoelectric catalytic performance is exhibited, and the degradation of tetracycline (TC) and piezoelectric force microscopy (PFM) characterization well verifies the piezoelectricity of the catalyst. The entire reaction process of piezoelectric‐catalyzed synthesis of H2O2 is elucidated by theoretical calculations.