研究生: |
詹堯舜 Zhan, Yao-Shun |
---|---|
論文名稱: |
利用 DFT+U 理論探討乙烷氧化脫氫反應在 MoO3, Mo-V, Mo-V-W 催化劑上的反應機構 DFT+U Study of Mechanistic of Ethane Dehydrogenation on Molybdenum trioxide, Mo-V and Mo-V-W mixing catalysts |
指導教授: |
蔡明剛
Tsai, Ming-Kang |
學位類別: |
碩士 Master |
系所名稱: |
化學系 Department of Chemistry |
論文出版年: | 2016 |
畢業學年度: | 104 |
語文別: | 中文 |
論文頁數: | 73 |
中文關鍵詞: | 乙烷 、氧化脫氫 、計算化學 、表面化學 、三氧化鉬 、表面催化 、催化反應 、催化 、乙烯 |
英文關鍵詞: | Oxidative Dehydrogenation, surface chemical, Surface chemistry, Ethane, Molybdenum trioxide, MoO3, Ethene |
DOI URL: | https://doi.org/10.6345/NTNU202204370 |
論文種類: | 學術論文 |
相關次數: | 點閱:120 下載:9 |
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相比於傳統方法,乙烷轉化乙烯技術具有高產率低耗能的優點。
原料乙烷可由富含乙烷的天然氣油田,或石化工業的副產物中中提出。
半導體表面對於烴類的催化反應已被廣泛研究,如三氧化鉬和五氧化
二釩的半導體表面。Mo-V-O 基底催化劑已被開發成 ODH(氧化脫氫)
反應的催化劑。在一般化學生產工業中,乙烯主要由長碳鍊原料蒸汽
裂解製成。而由乙烷的天然氣脫氫可以更簡單的得到乙烯的直接產
Mohammed Al-Hazmi & YongMan Choi 等人製造出 Mo-V-Mn-W
催化劑,以進行短接觸時間的乙烷氧化脫氫反應。隨著不同的鎢荷載
量,發現對於乙烯有不同的選擇性。
本研究利用第一性原理計算,探討乙烷在純三氧化鉬表面的脫氫
反應機制,並透過表面無共吸附氫模型,比較三氧化鉬摻雜不同比例
的V&W,催化乙烷的脫氫反應機構。並藉由尋找可能的反應的機構,
預測乙烷轉化過程中可能的產物,以及找出最適合進行乙烷催化乙烯
的催化劑表面。
Process of ethane conversion ethylene compared to traditional methods have advantage of having a high yield and low energy cost. Ethane can be isolated from natural gas, and as a byproduct of petroleum refining. The semiconductor surface of the hydrocarbon reaction catalysts have been widely studied, such as MoO3 & V2O5 semiconductor surfaces. The Mo–V–O-based catalysts had be developed into catalyst of ODH(oxidative dehydrogenation) reaction. As the product generally & wide variety of the chemical industry, ethylene mostly made of steam-cracking. By ethane in the natural gas, it dehydrogenation can get direct product of ethylene.
Mohammed Al-Hazmi & YongMan Choi et al. create Mo-V-Mn-W catalysts for ethane oxidative dehydrogenation in short contact time reaction. With varying tungsten loadings, found in different selectivity to ethylene.
This study uses the first-principles calculations to explore ethane dehydrogenation reaction mechanism in a pure MoO3 surface, and compare the ethane dehydrogenation reaction mechanisms on different transition metal catalysts doping with V & W. By looking for possible reaction mechanism. We prediction probable product of ethane conversion process, and identify the most suitable catalyst surface for ethane transform ethylene.
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