Rh和RhMn表面氣體吸附與解離特性的密度泛函理論研究.pdf

1、湖南大學碩士學位論文Rh和RhMn表面氣體吸附與解離特性的密度泛函理論研究姓名：馬秀芳申請學位級別：碩士專業(yè)：物理學指導(dǎo)教師：鄧輝球李微雪20090401碩士學位論文AbstractCatalyticconversionofsyngas(carbonmonoxideandhydrogen)fromreformingofnaturalgasandcoaltohydrocarbon(FishcherTropschsynthesis)ando

2、xygenatesattractsextensiveeffortsduetothelimitedresourcesofpetroleumavailableontheplanetAmongthem，rhodium(Rh)isauniquecatalystforitshigherselectivityontheproductionofC2oxygencontainingcompounds，suchasaceticacid，ethanolan

3、dacetaldehydeMoreover，thecatalyticactivityand／orselectivitycanbeimprovedfurtherbyintroducingmanganese(Mn)inRhcatalystsTheoreticalstudyontheatomisticlevelcanhelpunderstandthemechanismofsyngasconversionInthepresentpaper，de

4、nsityfunctionaltheorycalculationshavebeenemployedtostudytheeffectsofalloyonenergeticsandpreferentialadsorptionsitesofatomic(H，C，N，O，S)，molecular(N2，NO，co)andradical(CH3，OH)adsorptiononRhMn(111)alloysurface，theeffectofMno

5、nCOdissociationonflatandstepRhMnsurfacearealsoinvestigatedThecalculationresultsshowthatindependentonadsorbates(notincluding0andOH)，theinteractionsbetweenthesespeciesandRhatomsarepreferential，andenhancedingeneralduetothel

6、igandeffectsinducedbyMnnearbyIncontrast，oxygencontainingspecies(atomicoxygenandhydroxyl)prefertocoordinatewithMnatomduetothesignificanthybridizationbetweenoxygenandMn，amanifestationoftheensembleeffectsTheorderofthebindin