在這項研究中，我們採用了界面活性劑和高分子聚合物作為模板並通過蒸發誘導自組裝方法製備了具有不同雙連續結構（螺旋型和原型）的中孔(mesoporous)二氧化鈦 (TiO2)。藉由界面活性劑/高分子聚合物與鈦前驅體之間的共組裝以及後續的熱處理，我們能夠獲得在分子尺度上具有銳鈦礦晶相和在介觀尺度上具有雙連續結構的二氧化鈦。利用密度泛函理論的模擬方法，我們進一步計算出不同雙連續相二氧化鈦在電子結構上的差異。透過模擬的結果以及實驗量測比表面積與帶隙，我們試圖解釋二氧化鈦於不同雙連續相結構下的光催化功效。藉由這項研究，我們希望建立催化劑的中孔結構、電子結構和催化能力三者之間的相關性。;In this study, mesoporous titanium dioxide (TiO2) with different bicontinuous structures (i.e., gyroid and primitive phases) were prepared by evaporation-induced self-assembly method, where surfactants or polymers were used as templates. Via co-assembling between surfactants/polymers and the titanium precursor, followed by a heat treatment, we were able to obtain the TiO2 featured with the anatase crystalline phase in the molecular scale and bicontinuous structures in the mesoscopic scale. The photocatalytic efficacy of the mesoporous TiO2 was measured and benchmarked against the bulk Ti??O2. We also determined the electronic structures for the mesoporous and bulk TiO2 through the density functional theory calculation and attempted to explain the observed differences in photocatalytic efficacy among the mesoporous and bulk TiO2 in terms of the differences in electronic structures and in experimentally determined specific surface area and band gap. Through this study, we aspire to establish correlations among mesoscopic structure, electronic structure, and catalytic capability for catalysts in general.
