近年來，由於計算材料科學的準確性和實用性，經常用來開發新的能源材料。使用高通量(High-throughput)的計算方法，對於新材料的尋找以及深層物理化學現象的理解，已具有相當多的貢獻。這篇論文的主要目的是使用理論模擬方法對特定的材料和應用進行深入探索，並藉由準則的建立，以達到材料篩選的目的。本論文之主要研究方向有: (I) 高通量計算方法應用於甲醇氧化反應(Methanol Oxidation Reaction, MOR)和氧氣還原反應(Oxygen Reduction Reaction. ORR)非碳載體觸媒之篩選；(II) 應用組合計算和實驗的方法，開發用於雙氧水氧化反應的雙金屬合金觸媒。分別敘述如下:
(I) 高通量計算方法應用於甲醇氧化反應和氧氣還原反應非碳載體觸媒之篩選: 高通量計算方法於材料篩選是一種新興的材料科學領域。本研究在密度泛函理論計算的基礎上，結合電子結構和熱力學性質的結果進行過渡金屬摻雜的二氧化鈦載體(anatase-TiMO2)材料之特性預測，並尋找以二氧化鈦為主的非碳載體材料，應用於燃料電池中之甲醇氧化反應和氧氣還原反應。對於金屬氧化物載體觸媒的關鍵需求為良好導電度、反應性及穩定性，透過能隙間中間態的形成、氧空缺產生能、Pt吸附能和Pt電荷變化，可以篩選出具有潛力的新觸媒材料。一個具備良好導電性的載體於電化學反應是不可或缺的，Mn、Fe、等過渡金屬摻雜的二氧化鈦載體，由於預期其導電度改善較大，具有開發為非碳載體材料之潛力。結合氧空缺產生能和Pt吸附能的結果，可預期是否會發生金屬-擔體間之強作用力(Strong Metal-Support Interaction, SMSI)的現象，此導致承載Pt原子電荷的變化。經由獲得各個系統的關鍵性質及建立的準則，成功地建立用來篩選anatase-TiMO2載體材料的導引圖。通過此導引圖，可以篩選出很多具有可能提高MOR和ORR活性的非碳載體觸媒系統。此外通過與實驗結果的直接比較，我們期望第一原理計算可以有效地幫助加快設計和開發以二氧化鈦為主的非碳載體觸媒。
(II) 應用組合計算和實驗的方法，開發用於雙氧水氧化反應的雙金屬合金觸媒:在密度泛函理論計算的基礎上，本文成功地提出一種方法來篩選最佳的Pt-M雙金屬觸媒，並由實驗驗證其可靠性。基於雙功能反應機制的基礎上，本文以吸附在第二元金屬(M)上的氫氧基吸附強度為準則，從一系列Pt-M雙元金屬系統中篩選出可能的雙金屬觸媒系統。進而對其表面Pt d軌域中心（d-band center, εd）和脫氫動力學的反應能障進行了計算，用於尋求最佳的觸媒。結果顯示，從Pt d軌域中心和反應能障之間，可找到一火山型的關係，這意味著表面Pt原子d軌域的轉變強烈地影響雙氧水的脫氫動力學。這表明，一個適用於雙氧水氧化反應的Pt-M觸媒應該具備中等強度的氫氧基吸附與合適的Pt εd。來自運算結果給予的靈感，我們使用修飾Watanabe方法合成碳承載的不同Pt-M觸媒，並進行雙氧水氧化反應測試，其結果發現，Pt-Pd/C表現出優異的催化活性。此實驗的結果與計算的結果相符，說明本文發展的方法，提供一種快速設計開發應用於雙氧水氧化反應之Pt-M雙元金屬觸媒，並得以進一步探索新的催化觸媒。

In recent years, computational material science was frequently used to develop new energy materials due to its outstanding accuracy and practicability. Much effort has been done using computational high-throughput method toward the search of new materials as well as deep understanding of physical and chemical phenomena. In this thesis, our main purpose is that using the computational approach to intensively explore the descriptors for specific materials and applications, and achieve the goal of material screening. The followings are the research topics addressed in this dissertation: (I) Computational high-throughput method to screen non-carbon support applied in methanol oxidation reaction (MOR) and oxygen reduction reaction (ORR); (II) Combined computational and experimental approach to develop the bimetallic alloying catalysts applied in H2O2 oxidation reaction.
(I) Computational high-throughput method to screen non-carbon support applied in MOR and ORR: Material screening via computational high-throughput method is an emerging area of materials science. In this study, a methodology based on density functional theory (DFT) calculations was proposed to search TiO2-based non-carbon support materials for fuel cells applications, MOR and ORR, in which the predictions of material properties were carried out by combining electronic structures and thermodynamic results. Several key requirements for the metal oxide supports are good electrical conductivity, reactivity and stability, and we can screen new potential catalyst materials from forming the intermediate states, oxygen vacancy formation energy, Pt adsorption energy and charge variation of deposited Pt. Based on the electrochemical reaction, a support material with good electrical conductivity is a vital criterion, and some anatase-TiMO2 support materials are thus selected to be the available candidates due to much improved electrical conductivity. Combination of oxygen vacancy formation energy and Pt adsorption behavior indicates the place where the strong metal-support interaction (SMSI) occurs, resulting in the variations of the deposited Pt charge. The results of the key requirements are collected by establishing the rules, and then drawing a guide map for screening the available anatase-TiMO2 support materials. Eventually, through the guide map, we can find many non-carbon supports that have the potential to enhance the activity of MOR and ORR. In addition, by direct comparison with experimental observations, we expect that first-principle computational materials screening can efficiently accelerate the design and development of the TiO2-based non-carbon catalysts.
(II) Combined computational and experimental approach to develop the bimetallic alloying catalysts applied in H2O2 oxidation reaction: Using a combined computational and experimental approach to develop a noble metal based catalyst for H2O2 oxidation reaction. A methodology based on DFT calculations was successfully proposed to search for an optimal Pt-M bimetallic catalyst, which was then verified experimentally. In this study, based on the bi-functional mechanism, a series of Pt-M bimetallic systems were first chosen as possible candidates due to the binding strength of the OH group on the second metal (M). The surface Pt d-band center (εd) and the energy barrier with respect to the dehydrogenation kinetics of the chosen bimetallic systems were calculated and used to find an optimal catalyst. A volcano-type relationship between the Pt εd and the energy barrier was found, which implied that a shift in the d-band of surface Pt atoms strongly influences the dehydrogenation kinetics of H2O2. This suggests that an appropriate Pt-based catalyst for H2O2 oxidation should correlate moderate OH adsorption with the middle of the Pt εd. From the inspiration given by the computation results, different carbon-supported Pt-M catalysts were synthesized using a modified Watanabe process and tested for H2O2 oxidation. It was found that Pt-Pd/C demonstrated excellent catalytic activity. The experimental results were in good agreement with computational predications suggesting that the methodology developed for designing Pt-based bimetallic catalysts provides a fast approach to further exploring new catalysts.

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