o2co2气氛no异相还原反应机理量子化学计算-quantum chemical calculation of no heterogeneous reduction mechanism in o2co2 atmosphere.docxVIP

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o2co2气氛no异相还原反应机理量子化学计算-quantum chemical calculation of no heterogeneous reduction mechanism in o2co2 atmosphere.docx

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o2co2气氛no异相还原反应机理量子化学计算-quantum chemical calculation of no heterogeneous reduction mechanism in o2co2 atmosphere

AbstractOxy-fuelcombustiontechnologyisconsideredasacleancoalcombustiontechnologywithpromisingprospect.Accordinglatestresearch,thenewcombustiontechnologycaneffectivelyreducetheNOxemission.Thedetailedreactionmechanismisstillnotquiltclearyet.ElementalreactionsofNOheterogeneousreductionbycharunderOxy-fuelcombustionwereinvestigatedinthispaper.Thegeometryoptimizationsofreactants,transitionstates,intermediatesandproductsofthereactionswerestudiedbyusingdensityfunctionaltheory(DFT),B3LYP,at6-31G(d)basisfunctionlevel.Basedontheanalysisofreactionpathways,moleculeenergieswerecalculatedbyahigherlevelabinitiomethod,QCISD(T)/6-311G(d,p),andcorrectedwithzeropointenergy.Theactivationenergiesandthereactionrateconstantswerecalculatedbytransitionstatetheory(TST),andtheArrheniusformulasofeachreactionwereworkedoutThestudyofCO2,O2adsorptionincoalsurfacewastakenusingthecoalsolidsurfacemodel.Adsorptionenergyincoalsurfacewasworkedout.HeterogeneousmechanismofNOandCOreactionincoalsurfacewasstudiedbyusingdensityfunctionaltheory.Basedontheanalysisofreactionpathways,moleculeenergieswerecalculatedbyabinitiomethod,B3PW91/6-31G(d),andcorrectedwithzeropointenergy.Theactivationenergiesandthereactionrateconstantswerecalculatedbytransitionstatetheory.Comparetworeactionpathrateconstants,wecanfoundthatduetothepresenceofCO,theprocessofNOreductioninthecharsurfacewasgreatlyaccelerated.ThisreactionmechanismcanwellexplaintheimportantroleofhighconcentrationCO2atmosphereinpromotingtheNOreductionprocessunderO2/CO2atmosphere.Thechar-NOheterogeneousreductionmechanismsonOxy-fuelcombustionwereinvestigatedinthiswork,andtheimportantreactionpathwaysaswellaskineticparameterswereanalyzed,whichprovideatheoreticalbasisforthefurtherstudyofcharcombustionmechanismunderO2/CO2atmosphere.Keywords:NOX;heterogeneousmechanism;Oxy-fuelcombustion;quantumchemistry目录摘要....................................................................................................................IAbstract..............................................