fig6

Figure 6. (A) Calculated adsorption energies of O₂ and PMS molecules on SBN (without external stress), SBN-OV (without external stress), and SBN-OV-0.1 GPa (with an external stress of 0.1 GPa) systems; (B-D) Charge density difference diagrams and corresponding local integration curves for O₂ adsorption on different SBN systems; (E) Structures of reaction intermediates involved in free radical generation in the SBN-OV piezo-activated PMS system under an external stress of 0.1 GPa, and (F) the associated energy profiles. PMS: Peroxymonosulfate; SBN: Sr_0.5Ba_0.5Nb₂O₆; SBN-OV: reaction intermediates of defective SBN.