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| 題名: | 以第一原理計算方法探討大氣中污染氣體(NO/sub x /and CO/sub 2/)於過渡金屬原子或是過渡金屬表面(TMs = W, Cr, Fe, Ru, Rh, Ni, and Cu)的重要催化反應 |
| 其他題名: | First Principles Calculations to Study the Important Catalytic Reactions of Nox and Co2 on the Transition Metals or Transition Metals Surfaces (Tms = W, Cr, Fe, Ru, Rh, Ni, and Cu) |
| 作者: | 陳輝龍 |
| 貢獻者: | 化學系 |
| 日期: | 2010 |
| 上傳時間: | 2010-09-06 09:29:22 (UTC+8) |
| 摘要: | 在氣相中，含有N原子自由基動力學的研究是非常有趣的，因為它們在 燃燒過程中扮演著形成或移除NOx 污染物質的重要反應物種。大氣中的 NOx是嚴重的污染源，除了對人體有害之外，還會導致光煙霧的形成及臭氧 層的破壞。此外，隨著人類社會大量使用以煤和石油為代表的化石燃料， CO2氣體排放量急遽攀升，並由此導致了溫室效應以及引發了一系列與人類 生活環境問題，眉睫的問題對於全球各地的科學家形成了嚴峻的挑戰。所 以，此三年期的研究計畫所要探討的目標，是去尋找某個反應物或是催化 劑(金屬原子或是金屬表面)，盡可能使NOx和CO2等大氣污染物轉變成無污 染且相當穩定之氣體–N2或是O2，並且有著很低的反應能障就可達成。 而我們所選用之具有催化效應的材料，則採用一些特定的過渡金屬原子或 是表面，例如:W, Cr, Fe, Ru, Rh, Ni, and Cu…等，並探討其對於NOx和CO2 等大氣污染物能否作進一步的分解或是反應。故此三年期的計畫，我們將 利用理論計算的方式針對各分子(NOx和CO2氣體)的吸附結構、反應機制、 反應速率常數，以及詳細的電子性質分析，作進一步的探討與研究。至於 何種過渡金屬原子或是金屬的表面，可以達到預期的最佳效果，那就是本 研究計畫所要探討的重要目標。
The production of nitrogen oxides (NOx) via the combustion of fossil fuels attracts great interest since they are considered as toxic pollutants to the atmosphere. In addition, another notorious CO2 gas, which was believed to contribute the most to the well known “greenhouse effect”, has been of interest to experimentalists and theoreticians recently. The purposes of this three years project is to find possible reactants and catalysts (metal atoms or metal surface) that might react with NOx and/or CO2 to form a stable products such as N2 and/or O2 gases, which are not harmful to our environment, and have possibly a smaller energy barrier to proceed to this point. For the possible catalytic materials, we will choose some transition metals (TMs = W, Cr, Fe, Ru, Rh, Ni, and Cu…etc), which possess high catalytic effect, to study the decomposition processes of NOx and CO2 molecules. We will investigate the adsorption behavior, reaction mechanisms, rate constants, and detailed electronic analysis of the aforementioned reaction systems. As to which metal atoms and/or metal surfaces could do the best work as well as the understanding of the complicated reaction mechanisms will be the main task that we need to overcome in this project. |
| 顯示於類別: | [化學系所] 研究計畫
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