摘要
Formicacidphotodegradationisoneofthemostimportantreactionsinorganicpollutioncontrol,andhelpstoimprovethehydrogengenerationefficiencyintitaniumdioxidecatalyzedwaterphotodecomposition.BasedondensityfunctionaltheoryandReaxFFmoleculardynamics,theadsorption,diffusionandactivationofformicacidonthedifferentanataseTiO2(101),(001),(010)surfacesareinvestigated.TheresultshowsthattheadsorptionofCOOHonanataseTiO2surfaceshrinkstheenergygapbetweenthedehydrogenationintermediateCOOHandHCOO.OntheanataseTiO2(101)surface,theformicacidbreakstheO–Hbondatthefirststepwithactivationenergy0.24eV,andtheconsequentbreakofα-Hbecomemucheasierwithactivationenergy0.77eV.Thedissociationofα-HisthedeterminationstepoftheHCOOHdecomposition.
出版日期
2017年04月14日(中国期刊网平台首次上网日期,不代表论文的发表时间)