Piezocatalysis has shown great potential in non-invasive medical treatment and pollutant removal.Since piezocatalysis usually occurs in solution,capturing the effect of the solution is essential in mechanistic study.H...Piezocatalysis has shown great potential in non-invasive medical treatment and pollutant removal.Since piezocatalysis usually occurs in solution,capturing the effect of the solution is essential in mechanistic study.However,conventional theoretical methods cannot handle the interaction between the solution and the piezocatalysts,which leads to a huge discrepancy between the simulated scenarios and the actual working condition of piezocatalysis.Here,we first propose the quantum-continuum-electrochemical(QCE)method to elucidate the general mechanism of piezocatalysis in solution.Taking barium titanate(BaTiO_(3),BTO)as an example,our QCE method can directly calculate the redox potential of the piezocatalyst and quantitatively predict of howmaterial and solution properties modulate piezocatalytic activity.Our work provides a brand-new theoretical framework to dissect the piezocatalysis in solution,which not only advances the mechanistic understanding of piezocatalysis but also brings guidance to the experimental design of piezocatalysts for non-invasive medical treatment.展开更多
基金funded by Natural Science Foundation of China(Nos.T2125004 and 22303039)Natural Science Foundation of Jiangsu Province(No.BK20220929)+2 种基金the Fundamental Research Funds for the Central Universities(Nos.30922010102 and 30925010209)the Funding of NJUST(No.TSXK2022D002)Startup Grant of NJUST.
文摘Piezocatalysis has shown great potential in non-invasive medical treatment and pollutant removal.Since piezocatalysis usually occurs in solution,capturing the effect of the solution is essential in mechanistic study.However,conventional theoretical methods cannot handle the interaction between the solution and the piezocatalysts,which leads to a huge discrepancy between the simulated scenarios and the actual working condition of piezocatalysis.Here,we first propose the quantum-continuum-electrochemical(QCE)method to elucidate the general mechanism of piezocatalysis in solution.Taking barium titanate(BaTiO_(3),BTO)as an example,our QCE method can directly calculate the redox potential of the piezocatalyst and quantitatively predict of howmaterial and solution properties modulate piezocatalytic activity.Our work provides a brand-new theoretical framework to dissect the piezocatalysis in solution,which not only advances the mechanistic understanding of piezocatalysis but also brings guidance to the experimental design of piezocatalysts for non-invasive medical treatment.
