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ID:39101401
大小:1.60 MB
页数:56页
时间:2019-06-24
《CO分子在若干金属原子团簇上吸附的量子化学分析》由会员上传分享,免费在线阅读,更多相关内容在学术论文-天天文库。
1、由永大学硕士学位论文中英文摘要catalyticprocessesoftheCO,e.g.,inFischer—Tropsehsynthesis(FTS)orcarexhausttreatment。Andithasveryimportanteconomicvalueandappliedbackgroundontheenergysourcesexploitationandnewmethodsofthechemicalindustryproduction,SothattheadsorptionofCOontransitionmetalsur
2、faceshasbeenthesubjeelofnumerousexperimentalandtheoreticalstudiesinrecentyears.Inthispaper,wefirstintroducethegistoftheSUbjectbasedonthestatusoftheenergysourcesincurrently;Inthesecondpartofthispaper,wedescribethetheoryelementsoftheQuantumChemistryandthesoftwareoftheQuant
3、umChemistrycalculationweusedinthispaper,theGaussianprogram.Inthethirdpartofthispaper,weintroducedsomebasicconceptsoftheadsorptiononsurfacesandclustersinbrief纛rst.thenweintroducepresenttheresearchmethodsoftheadsorptionoftheCOonmetalclustersandthebondcharacterCOontransitio
4、nmetal,wecalculateandoptimizetheCOmolecule,WeUSetheHFmethodandthreeDensityFunctionalTheory(DFT)methods(B3LYPandB3PW9landMPWlPW91)with6.3lG,6.3lG(d),6-3llG,6·31lG(d),6-31l+G,6—3ll十G(d)basissets.Thecalculationandgeometricaloptimizationsperformed,wereferencetosomereportsand
5、someexperimentdata,finallywegetthebestmethodandthebestbasissetsforC0iStheB3LYPmethodandthe6.3lG(d)basissets.BecauseoftherectalatomsWecalculatedarealltransitionmetal。weusetheB3LYPmethodalsoandtheLANL2DZbasissetswhichincludethereviceofthetheoryofrelativity。weusethemethodan
6、dbasissetscalculateandoptimizetheC0moleculeandthemoleculethatCObondwiththesingleatom,doubleatomsofthefourgeneralmetalFe、C0、Ni、CU.Inthefonrchapter,WeusethesamemethodandbasissetscalculateandoptimizetheCOmoleculeandthemoleculethatC0bondwiththeclustersatomofthefourgeneralmet
7、alFe、Co、Ni、Cu,AndwecomparedwiththecaculatingdatathatWecalculatedinfront.WeUSetheB3LYPmethodwith6-311G(d),LANL2DZbasissets.Thecalculationandgeometricaloptimizationsperformed,wecalculateandoptimizethebondofthemetalatomwiththeCatom,thebondoftheCatomwiththeOatom,andthelowest
8、energy、vibrationfrequency、adsorptionenergy珏出束j。学谚il霉位论』终袋ofthemoleculethatmetalatombondwiththeCOmolecul
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