پديد آورنده :
زماني، مهدي
عنوان :
بررسي مكانيسم واكنش پذيري و فضا گزيني الكل ها بر روي اكسيد هاي آلومينا، زير كونيا و مخلوط آن ها با استفاده از روش هاي تجربي و شيمي كوانتومي و مطالعات SEM،XRDو BET ساختار
مقطع تحصيلي :
كارشناسي ارشد
محل تحصيل :
اصفهان: دانشگاه صنعتي اصفهان، دانشكده شيمي
صفحه شمار :
يازده، 204، [II]ص: مصور، نمودار
يادداشت :
ص.ع. به: انگليسي و فارسي
استاد راهنما :
عبدالحسين دباغ
توصيفگر ها :
مخلوط اكسيدي , مكانيسم آبگيري الكل ها , انتخاب گري , محاسباتDFT
تاريخ نمايه سازي :
29/2/1388
استاد داور :
مجيد مير محمد صادقي،حسين فرخ پور
تاريخ ورود اطلاعات :
1396/09/12
چكيده فارسي :
به فارسي وانگليسي:قابل رويت درنسخه ديجيتال
چكيده انگليسي :
AbstractThe focus of this research was on the structure reactivity and selectivity of alumina zirconia and theirmixed oxides These composites were prepared by means of sol gel method using aluminum iso propoxideand zirconyl nitrate precursors The characterization of physicochemical properties was carried out usingXRD BET TGA SEM FT IR and UV spectroscopy Evaluation of catalytic activity and selectivity fordehydration of 2 octanol and 1 2 diphenyl 2 propanol DPP was investigated Lewis acidity of Al and Zrsites was examined by the adsorption energy of water and 2 butanol over the 100 and 110 surfaces withthe aid of density functional theory DFT at BLYP level of calculation Adsorption of primary secondary and tertiary alcohols over 100 surface of defect spinel alumina was investigated The effects of alkyl aryl allyl and cyclohexyl substitutions were analyzed for free and adsorbed alcohols to shed light to thechemoselectivity of molecular adsorption of alcohols over alumina surface The mechanism ofdehydration dehydrogenation ether formation hydrogen shift and the conformational analysis ofadsorbed R and S 2 butanol over the 100 surface of alumina was computed The transition statemodels for the E2 dehydration reaction over the 100 surface of alumina E2 and E1cb dehydrationreactions over the 110 surface of zirconia and Al doped zirconia was simulated These results indicatedthat aromatic alcohols adsorb stronger than aliphatic alcohols and tertiary alcohols adsorb stronger thansecondary and primary alcohols over the catalyst surface This behavior was responsible for the highconversion of DPP vs 2 octanol over pure catalysts The crystalline 50 composite selectively dehydratedthe tertiary alcohol DPP in presence of 2 octanol producing the E 2 alkene while the amorphous 50 mixed oxide produced the 1 alkene Key WordsAlumina Zirconia Mixed oxide Dehydration mechanism of alcohols Reactivity Selectivity DFT calculations
استاد راهنما :
عبدالحسين دباغ
استاد داور :
مجيد مير محمد صادقي،حسين فرخ پور
