光热协同催化水分解和二氧化碳还原反应机理理论计算.pdfVIP

Abstract

Theutilizationofsolarenergyisanimportantpartofthecleanenergyrevolutioninthefuture.

Basedontheutilizationofsolarlightandheat,photothermalcatalyticHOsplittingandCO

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reductiontoproducesolarfuelisasustainableenergyconversionandutilizationmethod,andit

isaneffectivemethodtoachievehierarchicalandefficientuseofsolarenergyinthefuture.

Densityfunctionaltheorybasedonquantummechanicsprovidespracticalideasandmethods

tosimulatethesurfaceofmaterialsandtoexploremicroscopicreactionmechanismsatthe

molecularscale.Metaloxidesarethemostcommoncatalyticmaterials.Preliminaryscreeningof

metaloxidesbasedontheoreticalcalculationscaneffectivelyreduceexperimentalcostsand

improveexperimentalefficiency.Inthiswork,thesurfaceformationenergyandoxygenvacancy

(V)formationenergyareusedasthescreeningcriteriatoscreendifferentsurfacesofTiO,InO,

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CeO,ZnO,ZnGeO,GeO,WO,andZrO.Theresultsshowthateightsurfaceshavethe

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suitablesurfaceformationenergyandVOformationenergy,whichindicatesthatthesesurfaces

haveacertaindegreeofstabilityandcanalsoformmoresurfaceVOsasreactivesites.Therefore,

anataseTiO(101)surfaceandInO(110)surfaceareselectedforsubsequentcalculation.

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DuringthephotothermalcatalyticHOsplitting,theinteractionbetweenthesurfaceofmetal

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oxide