| 摘要: | 本計畫主持人去年共提出三個子計畫並預計分三年期來執行，但由於科技部去年僅讓本人通過一年期計畫，故依照本人執行計畫的內容進度安排，今年將繼續執行去年所提出之第二個與第三個子計畫，且再次將內容敘述與說明如下: (1)利用高活性金屬和雙金屬作為催化劑並能有效地吸附並催化一氧化碳氣體是一個重要的課題。在甲醇燃料電池的應用中，其甲醇的氧化過程將會形成中間物一氧化碳，該CO分子會快速地毒化電極表面並阻礙甲醇燃料電池應用中的任何進一步反應。近期的文獻指出，甲醇燃料電池中的水分子很容易在金屬電極表面解離成羥基(OH)，預期該羥基或許可以與表面的CO進行反應並形成CO2氣體脫附，以消除電極毒化的現象。因此，我們第一個的子計畫主題將研究關於CO與OH分子在各種金屬/雙金屬表面進行催化反應，至於哪個金屬或雙金屬可以達到最好的效率，這將是我們必須全力去完成的主要任務。(2)在過去的文獻報導，石墨烯是一個不錯的氣體傳感器(gas sensor)，我們嘗試將石墨烯(graphene)摻入雜原子，例如：非金屬原子(N、B、S、Si)和金屬原子(Fe、Au、Pt、Cu、Pd、Ag)等，進行單取代、雙取代以及多取代等條件下，藉由電子局域函數分析(Electron Localization Function , ELF)、局部態密度分析(Local Density of States, LDOS)、Mulliken電荷分析以了解上述摻雜後石墨烯的新物理性質、化學性質及結構的變化。故關於第二個子計畫，我們希望能透過理論計算的方式去開發出新穎石墨烯的衍生物，並可以應用於超靈敏氣體感測器，液晶顯示器元件中的透明電極，鋰電池中的大容量電極等系統上。
Last year, I proposed three sub-projects and expected to implement it in three years. However, since the Ministry of Science and Technology only allowed me to pass the one-year plan last year, I will continue to proceed the second and third sub-projects according to the schedule of my implementation plan. The content of this two years project will describe and explain again as follows: (1) By utilizing the highly active metallic and bimetallic surfaces as catalysts to effectively adsorb the exhausted carbon monoxide (CO) gas is a very important topic. Especially, in the application of direct methanol fuel cell (DMFC), it is found that the toxic intermediate CO will be formed during the oxidation of methanol, leading to block the surface of the catalysts and hinder any further reaction in the DMFC application. Some literatures have found that the adsorbed OH species could directly react with adsorbed CO and form the desorbed CO2 gas, which could provide a significant method in the removal of surface CO through oxidation reaction. Therefore, this first year sub-project will focus on calculating all possible reaction pathways of CO oxidation by the OH species on varied metal/bimetal catalysts. As to which metallic and bimetallic surfaces could do the best work, as well as the understanding of these complicated reaction mechanisms will be the main task that we have to overcome completely in this sub-project. (2) The substituting graphene with other atoms and metals such as N, B, S, Si, Fe, Au, Pt, Cu, Pd, Ag, and so on, could cause the enhancement in its electronic behavior for the advanced application of semi-conductor materials. Therefore, we want to understand effects of physical and chemical properties of adding one, two or more substituting atoms/metals on primitive graphene, trying to discuss its related absorption energies, optimized structures, electron localization function (ELF), local density of states (LDOS) and Mulliken populations. We hope this second year sub-project can be use as the applications of ultra-sensitive gas sensors, transparent electrodes in liquid crystal display, large capacity electrodes in Li batteries, and so forth. |
