世界不斷增長的能源需求以及化石燃料過度使用導致的環境問題促使我們尋找乾淨、可持續、便宜且環保的能源。氫氣被認為是最好的乾淨能源，因為它具有高能量密度且生產過程零污染的優點。藉由將水分解成氫氣和氧氣，並將氫氣和氧氣送入燃料電池，能夠產生純淨的水和電力。這是能夠克服能源問題定同時將不純水轉化為純水的過程。在此過程中有四個非常關鍵的催化反應。分別是是析氫反應（HER）、析氧反應（OER）、氫氧化反應（HOR）和氧還原反應（ORR）。目前為止鉑（Pt）被認為是HER、HOR和ORR的最佳催化劑，而氧化銥和氧化釕是OER的最佳催化劑。其中，HER和ORR分別是水分解和燃料電池中非常重要的陰極反應。雖然Pt是HER和ORR的最佳催化劑，但是，Pt作為催化劑有成本高、功率密度低、不耐用的缺點，因此阻礙其大規模應用。因此尋找低成本、高效且更穩定的材料替代Pt催化劑用於乾淨能源生產是商業乾淨能源開發的熱門研究領域。
在此論文中，首先，我先專注於水分解反應(HER)方面的研究。對於這個反應，我使用了二硫化鉬(MoS2)作為催化劑。MoS2的材料組成使用地表上豐富的元素因此具有低成本的優勢。目前MoS2 具有廣泛的應用，特別是HER方面，被廣泛的使用作為電催化劑材料。通常MoS2的邊緣位點具有高度的HER活性，而基面則是惰性。我們發現在MoS2基面上進行氮氣（N2）電漿處理、退火或自然的環境老化時，MoS2基面上會產生硫空缺，並產生表面電荷累積(SEA)的情況，此時，MoS2 基面的表面電子濃度可高達1.6 × 1019 cm-3，遠高於內部體積（2 × 1015 cm-3）。
氮氣電漿處理後的MoS2 具有穩定和優異的電催化性能，在電流為10 mA cm-2 時的過電位為0.2 V，Tafel 斜率為120 mV/dec。基面的SEA和邊緣位點的缺陷協同增強了HER活性。此項研究進一步增加了人們對用於能源應用的二維過渡金屬硫族化物（2D TMC）的研究興趣。
第二部分的研究中，我專注於燃料電池方面的研究，尤其是ORR。此研究中，我使用了Fe-Sn-N/C雙原子催化劑（DAC）作為ORR反應的催化劑。近年來，單原子催化劑（SAC）因其高效的活性而成為電化學領域的最新趨勢。Fe-N/C基催化劑表現出比其他任何的過渡金屬更好的催化性能。尤其是，當Fe-N/C 與其他過渡金屬（如Co、Ni等）結合時，其活性能更進一步提高。在ORR反應中，Fe-Sn-N/C顯示出極佳的催化活性。在0.1 M KOH的電解液中，其半波電位（E1/2）相對於RHE為0.95 V，起始電位相對於RHE為1.1 V，而極限電流密度可達-7.18 mA cm-2。在0.1 M HClO4的電解液中，半波電位（E1/2）相對於RHE為0.83 V，極限電流密度可達-7.15 mA cm-2，而起始電位相對於RHE為0.96 V。而掃描電子透射顯微鏡分析則證實了N摻雜碳網絡上原子分佈的鐵和錫位置。本研究探討了DAC催化劑中雙原子的協同效應，尤其是 P區元素與d區過渡金屬的協同效應對ORR反應的影響。

The world’s rising energy demands and environmental issues due to fossil fuel usage caused us to find clean, sustainable, affordable, and environmentally friendly energy sources. Hydrogen is the best clean energy source because it produces zero pollutants due to its high energy density. The breaking of water into hydrogen and oxygen and feeding this hydrogen and oxygen into the fuel cell produces pure water and electric energy. This is the best process to overcome energy issues and convert impure water into pure water. The four main reactions are crucial in this process. They are hydrogen evolution reaction (HER), oxygen evolution reaction (OER), hydrogen oxidation reaction (HOR), and oxygen reduction reaction (ORR). Platinum (Pt) is the best catalyst for HER, HOR, and ORR, whereas iridium oxide and ruthenium oxide are the best catalysts for OER. HER and ORR are the significant cathode reactions in water splitting and fuel cells. Even though Pt is the best catalyst for both HER and ORR. The state-of-the-art Pt catalyst is high-cost, has low power density, and is low-durability, hindering large-scale applications. Substituting precious Pt catalysts with non-precious, highly efficient, and more stable materials for clean energy production is the hot research field for developing commercial clean energy devices.
First, I focused on water splitting, especially HER. For this reaction, I used molybdenum disulfide (MoS2). It is a low-cost and earth-abundant material. The MoS2 is widely used as an electrocatalyst in various applications, especially HER. Usually, the edge sites of the MoS2 are highly responsible for HER activity, whereas the basal planes are catalytically inert. We found surface electron accumulation (SEA) on the MoS2 basal planes, which occurs by an optimum sulfur vacancy created through nitrogen (N2) plasma treatment, annealing, and the ambient aging process. The surface electrons concentration of MoS2 basal planes is up to 1.6 × 1019 cm-3, much higher than that of the inner bulk (2× 1015 cm-3). The N2-plasma-MoS2 exhibits a stable and high electrocatalytic performance with the overpotential of 0.2 V at 10 mA cm-2 and the Tafel slope at 120 mV/dec. The SEA of basal planes and edge site defects synergistically enhances the HER activity. This study further increases the interest in two-dimensional transition metal chalcogenides (2D TMCs) for energy applications.
Second, I focused on Fuel cells, especially ORR. Here, I used a Fe-Sn-N/C dual atom catalyst (DAC). Single-atom catalysts (SAC) are a recent trend in electrochemistry because of their efficient activity. The Fe-N/C-based catalysts show better catalytical performances than any other transition metals. The Fe-N/C activity increased when combined with other transition metals such as Co, Ni, etc. Here, we synthesized the iron (Fe) and tin (Sn) based Fe-Sn-N/C DAC for ORR. It shows excellent activity with a half-wave potential (E1/2) of 0.95 V vs. RHE, an onset potential of 1.1 V vs. RHE and the limiting current density of -7.18 mA cm-2 in 0.1 M KOH as well as a half-wave potential (E1/2) of 0.83 V vs. RHE and an onset potential of 0.96 V vs. RHE and the limiting current density of -7.15 mA cm-2 in 0.1 M HClO4. Scanning electron transmission microscopy analysis confirmed the atomically distributed iron and tin sites on the N-doped carbon network. This study provides the synergistic effects of DAC catalysts and addresses the impacts of P-Block elements on d-Block transition metals in ORR.

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