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  本文選題：氧化銅　切入點：氧化鋅　出處：《太原理工大學》2011年碩士論文

【摘要】：金屬氧化物一維材料是高新技術領域中的一種新型功能材料,長期以來一直是材料研究的熱點領域。其中CuO和ZnO一維材料更是由于具有優(yōu)良的性能因而在光電催化、電池材料等領域有著廣闊的應用前景。 本課題采用常溫常壓特點的電化學方法成功地制備出CuO和ZnO一維材料,主要研究內容為：①利用氧化鋁模板(AAO)在自制離子液體中直流電沉積并經(jīng)過熱處理制備出CuO納米線、納米管,采用SEM、XRD和EDS等手段對氧化鋁模板和CuO納米線、納米管的表面形貌以及元素組成等進行了分析表征,同時考察了氧化次數(shù)和擴孔時間對模板孔徑的影響以及電沉積時間對CuO形貌的影響,并探討了氧化鋁模板形成和模板-直流電沉積法制備一維材料的原理；②采用陽極直接氧化法制備CuO和ZnO一維材料,利用SEM、XRD和EDS等手段對其表面形貌以及元素組成等進行了分析表征,利用電化學工作站測定了反應的循環(huán)伏安曲線,研究了其電化學反應過程,同時分別考察了電解液濃度、通電時間、電流密度和添加劑等因素對沉積效果的影響；③將第一性原理的方法引入一維納米材料中來,運用基于密度泛函理論(DFT)的第一性原理從理論計算的角度來從原子層次上對CuO納米線進行初步研究；結果表明： 1、通過SEM觀察可知,利用99.5%的非高純鋁制備出的模板孔徑80nm左右、孔密度大于1011個/cm2,制備出的CuO納米管長3-4μm、管徑80nm左右,CuO納米線長3-4μm；通過XRD和EDS分析可得CuO的晶體結構；氧化鋁模板的最佳制備條件為：0-5℃,40V恒壓,0.3mol/L的草酸溶液中經(jīng)過二次氧化共8小時并在5%的磷酸溶液中經(jīng)過40min的擴孔；以AAO為模板,40-55℃,電流密度為5mA/cm2的條件下在含Cu2+的離子液體中電沉積30min可成功制備出CuO納米管,電沉積100min可成功制備出CuO納米線。 2、通過SEM分析可知,利用陽極直接氧化法可通過改變氧化條件分別制備出CuO納米棒；長度大約1μm、直徑90nm左右、長徑比11：1左右的CuO晶須；長度大約8-10μm、直徑100nm左右、長徑比為1000的團簇狀CuO納米線。 3、在室溫,0.3mA/cm2的電流密度下,采用陽極直接氧化法在新配置的鋅酸鹽溶液中可沉積松針狀氧化鋅晶須(直徑：20-50nm,長度：200-300nm,長徑比：10-15),其結構屬六方晶系纖鋅礦(JCPDS 36-1451)。 4、采用基于密度泛函理論的第一性原理的計算方法對塊體CuO及CuO納米線的結構性質,電子結構,差分電荷密度及布局數(shù)進行了研究。計算所得的塊體CuO構型保持不變,仍為單斜,而CuO納米線單胞構型由單斜變?yōu)槿�；CuO納米線相對于塊體相比,其Cu-O鍵的共價性增強；該理論計算結果為CuO一維材料的實驗設計、結構、性能預測及應用提供了理論依據(jù)。
[Abstract]:Metal oxide one-dimensional material is a new functional material in the field of high and new technology. It has been a hot field of material research for a long time.Among them, CuO and ZnO one-dimensional materials have a broad application prospect in photocatalysis, battery materials and other fields because of their excellent performance.In this paper, CuO and ZnO one-dimensional materials were successfully prepared by electrochemical method at room temperature and atmospheric pressure. The main content of this study was to prepare CuO nanowires by direct current electrodeposition in self-made ionic liquids and heat treatment.The surface morphology and elemental composition of alumina template and CuO nanowires were characterized by SEM and EDS.At the same time, the influence of oxidation times and pore expansion time on the pore size of template and the influence of electrodeposition time on the morphology of CuO were investigated, and the principle of template formation and template-DC electrodeposition of one-dimensional materials were discussed.(2) One-dimensional CuO and ZnO materials were prepared by direct anodic oxidation method. The surface morphology and elemental composition of the materials were characterized by means of CuO and EDS. The cyclic voltammetry curves of the reaction were measured by electrochemical workstation.The electrochemical reaction process was studied, and the influence of electrolyte concentration, electrification time, current density and additives on the deposition effect was investigated. The first-principle method was introduced into one-dimensional nanomaterials.The first principle based on density functional theory (DFT) is used to study CuO nanowires at atomic level from the angle of theoretical calculation. The results show that:When the current density is 5mA/cm2, the CuO nanotubes can be prepared by electrodeposition of 30min in ionic liquids containing Cu2, and the CuO nanowires can be successfully prepared by electrodeposition of 100min.2. SEM analysis shows that CuO nanorods can be prepared by direct anodization by changing the oxidation conditions, the length is about 1 渭 m, the diameter of 90nm is about 1 渭 m, the aspect ratio of CuO whisker is about 11:1, the length is about 8-10 渭 m, the diameter of 100nm is about.Cluster CuO nanowires with a aspect ratio of 1000.4. The structure properties, electronic structure, differential charge density and layout number of bulk CuO and CuO nanowires are studied by using the first-principle calculation method based on density functional theory.The calculated bulk CuO configuration remains unchanged and is still monoclinic, while the CuO nanowire unit cell configuration changes from monoclinic to tridiagonal CuO nanowires, and the covalent properties of the Cu-O bond are enhanced compared with the bulk structure. The theoretical results are the experimental design of CuO one-dimensional materials.The structure, performance prediction and application provide theoretical basis.
【學位授予單位】：太原理工大學
【學位級別】：碩士
【學位授予年份】：2011
【分類號】：TB34

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本文編號：1719313