本篇論文主要針對過渡金屬進行兩部分的催化反應研究，在第一部分中密度
泛函理論(DFT)計算被用來探討最密堆積的過渡金屬Co、Ni、Cu (第三週期) Rh、Pd、Ag (第四週期) 和 Ir、Pt、Au (第五週期)上水煤氣轉移反應(water gas shift，簡稱WGS)機構，在計算後結果中顯示，WGS 反應機構包括氧化還原(redox)、羧基化(carboxyl)、以及甲酸化(formate)的反應途徑。比較三個反應途徑能障大小的趨勢，可以發現與週期表上第9 族< 10 族 < 11 族 ； 第3 週期 < 第4 週期 <第5 週期相類似，因此顯示，越往右下的d-軌域金屬(Cu, Ag, Pt, and Au)對於WGS反應具有較佳的活性。在實驗上因為甲酸 (formate)具有較低的生成能量，以及較高的分解能量，因此最容易被觀測到，此外，我們也對這些具有活性的金屬表面進行催化表現的檢視，結果顯示，WGS 反應主要的反應途徑在Ag(111)，以及Au(111)的表面是進行氧化還原(redox)；然而，在Cu(111)以及Pt(111)的金屬表面，這三個反應途徑對WGS 反應的貢獻是相類似的。最後，在這裡我們也檢視了費希爾—特普希反應(Fischer-Tropsch synthesis)中的甲酰化反應(formyl)，和燃燒反應(combustion reaction)，以及甲酸化反應(formate pathway)，而結果中顯示，在
金屬表面上，FTS 反應與WGS 反應活性大小具有相反的趨勢，而在Cu、Ag、
Pt、與Au 的金屬催化表面，甲酰化反應(formyl)則會繼續進行甲酸化的反應途徑
(formate pathway)。
在第二部分中，是使用實驗的方法，來探討固態氧化物燃料電池(SOFC)陽極的催化反應，其陽極使用具有高活性的陶瓷材料包括Co/YSZ、Ni/YSZ、Cu/YSZ、Pd/YSZ、Ag/YSZ、Pt/YSZ、Au/YSZ，而在一開始SOFC 的製成方面，使用共壓
法、沉浸法、以及旋轉塗佈法來製備陽極支撐型以及電解質支撐型的 SOFC，此
外，電池也使用XRD、SEM、EDS 來對陽極分別進行化合物組成、表面微結構、
確認元素組成的特性分析，我們也對電池以氫氣為燃料測試在600-850 oC 的效能，在測試結果中顯示，以陽極支撐型中利用旋轉塗佈法製成的電池效能最高，而利
用電解質支撐法製備的電池中，氫氣氧化反應在不同陽極的效能會有以下趨勢，
Au-YSZ > Ag-YSZ > Pt-YSZ > Ni-YSZ > Co-YSZ > Cu-YSZ > Pd-YSZ，不同陽極材料的催化性也將進行初步探討。

This thesis reports two kinds of catalytic reactions on a series of transition metals.In the first part, a density functional theory (DFT) calculation has been carried out to
investigate water-gas-shift reaction (WGSR) on the chemical related materials of Co,Ni, Cu, (from the 3d row) Rh, Pd, Ag, (from the 4d row) Ir, Pt and Au (from the 5d row). The result shows that WGSR mechanism involves the redox, carboxyl, and formate pathways. The reaction barriers in the three pathways are competitive and have similar a trend that groups 9 > 10 > 11 and 3d > 4d > 5d. Thus, the bottom-right d-block metals (Cu, Ag, Pt, and Au) show better WGSR activity. The experimentally most observed intermediate of formate can be attributed to its lower formation and higher decomposition barriers. Furthermore, the catalytic behavior on these active metal surfaces has been examined. The result shows that WGSR is mostly follows the redox pathway on Ag(111) and Au(111) surfaces due to the negligible CO* oxidation barriers; on the other hand, all the three pathways contribute similarly in WGSR on Cu(111) and Pt(111) surfaces. Finally, the feasible steps of formyl in Fischer-Tropsch synthesis (FTS), the combustion reaction, and formate pathway have also been examined. The result shows that activities of FTS and the WGSR have opposite trends on the metal surfaces. Formyl preferentially follows the formate pathway on Cu, Ag, Pt, and Au catalysts.
In the second part, we experimentally examine the catalytic activity of the anodic reaction in solid oxide fuel cell (SOFC) on the highly active anodes of Co/YSZ,
Ni/YSZ, Cu/YSZ, Pd/YSZ, Ag/YSZ, Pt/YSZ, and Au/YSZ cermets. Both anodic and electrolyte supported SOFC are initially fabricated by co-pressing, impregnation and spin coating methods. The cells are ex-situ characterized XRD, SEM and EDX to indentify the composited anodes, investigate the surface morphology, and confirm the elementary composition, respectively. The cells are followed by in-situ cell
performance test with hydrogen fuel at the temperature range of 600 – 850 oC. The tested result shows that anodic supported cell by spin coating method shows the highest performance. In the electrolyte supported cell, the anodic reaction, hydrogen oxidation reaction (HOR), follows the order of Au-YSZ > Ag-YSZ > Pt-YSZ > Ni-YSZ > Co-YSZ > Cu-YSZ > Pd-YSZ. The catalytic behaviors on different anodic
materials have been preliminarily discussed.

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