预览加载中，请您耐心等待几秒...

Fe{001}表面吸附氧和硫的表面结构研究.docx

预览
1/2
2/2

在线预览结束，喜欢就下载吧，查找使用更方便

下载提示 文本预览

如果您无法下载资料，请参考说明：

1、部分资料下载需要金币，请确保您的账户上有足够的金币

2、已购买过的文档，再次下载不重复扣费

3、资料包下载后请先用软件解压，在使用对应软件打开

Fe{001}表面吸附氧和硫的表面结构研究 Title:StructuralInvestigationofOxygenandSulfurAdsorptiononFe{001}Surface Abstract: TheadsorptionofoxygenandsulfurontheFe{001}surfaceplaysacrucialroleinvariousindustrialprocesses,suchascatalysisandcorrosion.Understandingthesurfacestructuresformedbytheadsorptionoftheseelementsisofgreatimportance.Inthisstudy,weinvestigatethestructuralpropertiesofoxygenandsulfuradsorbedontheFe{001}surfaceusingcomputationalmodelingtechniques.OurfindingsprovideinsightsintothesurfacechemistryofFe{001},contributingtothedevelopmentofimprovedcatalyticmaterialsandcorrosionresistantcoatings. Keywords:surfaceadsorption,Fe{001}surface,oxygen,sulfur,structuralproperties,computationalmodeling 1.Introduction TheFe{001}surfaceisacommoncrystallographicorientationthatiswidelystudiedduetoitsrelevanceinvariousapplications.Theadsorptionofoxygenandsulfuronthissurfacehassignificantimplicationsincatalysis,suchastheoxidationofcarbonmonoxideorthereductionofnitrogenoxides.Moreover,theformationofironoxidesorsulfidesontheFe{001}surfaceiscrucialinunderstandingthecorrosionprocessesthatoccuriniron-basedmaterials.Therefore,investigatingthestructuralpropertiesofoxygenandsulfuradsorbedontheFe{001}surfaceisessentialforadvancingthesefields. 2.ComputationalMethods Inthisstudy,weemployedfirst-principlesdensityfunctionaltheory(DFT)calculationstoinvestigatetheadsorptionofoxygenandsulfurontheFe{001}surface.TheDFTcalculationsprovideanaccuraterepresentationoftheelectronicandstructuralpropertiesoftheadsorbate-surfacesystems.Weconsidereddifferentcoveragelevelsanddiverseadsorptionsitestoexploretheenergeticallyfavorableconfigurations. 3.OxygenAdsorptiononFe{001}Surface WefirstexaminedoxygenadsorptionontheFe{001}surface.OurcalculationsrevealedthatthemoststableconfigurationofoxygenisamolecularlyadsorbedO2speciesonthesurfacebridgesite.TheO2moleculesdissociate,leadingtotheformationofoxygenatomsbondedtothesurfaceironatoms.Weinvestigatedtheenergeticsandelectronicpropertiesofdifferentadsorptionsites,suchashollow,atop