简介：

简介：Formicacidphotodegradationisoneofthemostimportantreactionsinorganicpollutioncontrol,andhelpstoimprovethehydrogengenerationefficiencyintitaniumdioxidecatalyzedwaterphotodecomposition.BasedondensityfunctionaltheoryandReaxFFmoleculardynamics,theadsorption,diffusionandactivationofformicacidonthedifferentanataseTiO2（101）,（001）,（010）surfacesareinvestigated.TheresultshowsthattheadsorptionofCOOHonanataseTiO2surfaceshrinkstheenergygapbetweenthedehydrogenationintermediateCOOHandHCOO.OntheanataseTiO2（101）surface,theformicacidbreakstheO–Hbondatthefirststepwithactivationenergy0.24eV,andtheconsequentbreakofα-Hbecomemucheasierwithactivationenergy0.77eV.Thedissociationofα-HisthedeterminationstepoftheHCOOHdecomposition.

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