本研究針對固態氧化物燃料電池(Solid Oxide Fuel Cell, SOFC)中的三極電極層-電解質、陰極與陽極，分別進行分子模擬與相關材料性質之探討。SOFC電解質與陰極主要功能在於傳輸氧離子，故針對陰極與電解質兩極，主要探討項目為如何提升材料之氧離子傳導性，並且透過摻雜不同材料與改變環境溫度下，探討提升電解質與陰極之氧離子傳導性之關鍵因子。另外，針對SOFC陽極觸媒層，則是建立燃氣與觸媒表面之吸附與催化的模擬流程。由於，SOFC擁有多元燃料之特性，因此，不同燃氣在不同陽極觸媒材料下，其催化與吸附反應都會影響，整體SOFC之發電能力。
為了達成上述目的，本研究將分別使用分子動力學法，探討SOFC中陰極和電解質在不同模擬條件下，其氧離子運動過程。另外，也將利用第一原理法，觀察SOFC陽極觸媒表面對於燃氣之吸附與催化過程。其主要欲解決問題如下1. 摻雜效應與溫度效應對於電解質氧離子傳導性之影響；2.不同Type的摻雜效應對於陰極氧離子傳輸能力的影響；3. 氫氣對於鎳觸媒表面之吸附與解離過程為和。
本研究透過分子模擬法，分別討論電解質與陰極材料之氧離子傳導能力。並且認為使用4% Fe2O3 摻雜於8YSZ作為SOFC電解質材料能在溫度773K – 973K下擁有最佳的氧離子傳導性。而針對陰極材料方面，當溫度於773K時，使用GBCF最為陰極觸媒材料擁有最佳氧離子傳到性。但是，當溫度為973K時，使用LSCF則擁有最佳之氧離子傳導性。另外，本論文也成功利用第一原理法建立氫氣在陽極觸媒表面下的解離與吸附過程，並且計算出氫氣在各個狀態下的相對能量。
透過完成此研究，將有助於探討SOFC之觸媒材料特性的發展，以及節省實際實驗上的經費，並且尋找出更適合使用在SOFC各極觸媒材料的材料參數與環境參數。

This research investigates the oxygen ion conductivity of electrolyte, cathode, and the change of relative energy for hydrogen in adsorption process for Solid Oxide Fuel Cells (SOFCs) by molecular simulation. Diffusion of oxygen ions is the major function of the SOFC electrolyte and the cathode. To characterize major factors for improving the oxygen ion conductivity of electrolyte and cathode in SOFC is the main objective of this study. In order to search for factors of influence to oxygen ion conductivity in electrolyte and cathode, the doping factor and temperature effect are estimated, compared and discussed in the context of this thesis. Based upon the characters of SOFCs, possible fuel assembly packages can be made and tested. Since different fuels and catalyst materials of anode have different process of adsorption and catalysis, the performance of power generation can be varied. The process of adsorption in anode material’s surface is simulated by molecular simulation for detailed analysis in this study and possible design applications in future.
In order to achieve the aforementioned goal, the study employs the numerical tool of molecular dynamics to observe the motion of oxygen ions in cathode and electrolytes in SOFC. In addition, the first principle method is also used to observe the adsorption and catalysis process on the SOFC anode surface when hydrogen is used as the fuel for SOFC. The other subjects that are discussed in this thesis include (1) influence of oxygen ion conductivity in electrolyte by the effect of doping and temperature, (2) influence of oxygen ion conductivity in cathode by the effect of doping and temperature, and (3) discussion of hydrogen adsorption process on the surface of anode catalyst.
Based upon the results obtained, we concluded that doping 4% Fe2O3 with 8YSZ can improve the oxygen ion conductivity as working temperature is in the range of 773 K to 973 K. In addition, by choosing the GBCF as the cathode’s catalyst material, the oxygen ion conductivity at 773 K is improved. However, LSCF gives the highest oxygen ion conductivity at 973 K. In addition, the study also successfully built the fuel adsorption process on anode surface in details.
By establishing the project, the design and development of an efficient SOFC model can be proposed. In other words, this study proved that molecular simulation is indeed a tool for designing a designated SOFC for coming out with appropriate and cost-effective parameters for high efficient SOFCs

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