Conjugated donor-acceptor polymer piezocatalysis for hydrogen peroxide generation

Piezocatalysis provides a promising, sustainable route for onsite H₂O₂ production from ubiquitous mechanical energy. However, current piezocatalytic systems are predominantly based on inorganic materials, while organic piezocatalysts have received limited attention. Herein, we report a conjugated donor-acceptor (D-A) polymer prepared via a facile one-step polycondensation method, and systematically explore its piezocatalytic performance for H₂O₂ production. The as-prepared D-A polymer achieves a remarkable piezocatalytic H₂O₂ production rate of 4.3 mmol g^-1 within 30 min, outperforming the majority of previously reported organic and inorganic piezocatalysts. Experiments and DFT computations demonstrate that the delocalized conjugated backbone facilitates efficient charge migration within the D-A polymer. The spatially segregated frontier molecular orbitals effectively inhibit undesirable charge carrier recombination. Meanwhile, periodic mechanical strain dynamically modulates the reaction thermodynamics through optimizing the adsorption energy of reactants and desorption energy of H₂O₂. This work not only develops an efficient metal-free organic piezocatalyst for sustainable onsite H₂O₂ synthesis, but also offers critical theoretical guidance for the rational design of advanced organic piezocatalytic materials.