DFT+U Study of Mechanistic of EthaneDehydrogenation on Molybdenum trioxide, Mo-V and Mo-V-W mixing catalysts

• Main Authors: Zhan, Yao-Shun, 詹堯舜
• Other Authors: Tsai, Ming-Kang
• Format: Others
• Language: zh-TW
• Published: 2016
• Online Access: http://ndltd.ncl.edu.tw/handle/03408102976846424948

碩士 === 國立臺灣師範大學 === 化學系 === 104 === 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.