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首页> 外文期刊>Catalysis science & technology >Theoretical investigation of the side-chain mechanism of the MTO process over H-SSZ-13 using DFT and ab initio calculations
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Theoretical investigation of the side-chain mechanism of the MTO process over H-SSZ-13 using DFT and ab initio calculations

机译：侧链的理论研究在H-SSZ-13 MTO工艺使用的机制DFT和从头开始计算

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摘要

The side-chain mechanism of the methanol-to-olefins process over the H-SSZ-13 acidic zeolite was investigated using periodic density functional theory with corrections from highly accurate ab intio calculations on large cluster models. Hexa-, penta- and tetramethylbenzene are studied as co-catalysts for the production of ethene and propene. The highest barrier, both of ethene and propene formation, is found for the methylation of the side-chain towards the formation of an ethyl or isopropyl group. All other barriers are found to be substantially lower. This leads to a clear selectivity for ethene since the elimination of ethene with a rather low barrier competes with methylation towards propene which requires a barrier that is more than 100 kJ mol(-1) higher.
机译：的侧链机制H-SSZ-13 methanol-to-olefins过程酸性沸石研究使用周期密度泛函理论的修正在大型高精度ab intio计算集群模型。四甲基苯和co-catalysts研究生产乙烯和丙烯。最高的屏障,乙烯和丙烯的形成,是发现的甲基化侧链向一个乙基或的形成异丙基组。会低得多。以来乙烯选择性消除乙烯与一个相当低的障碍对丙烯甲基化要求障碍,超过100 kJ摩尔(1)更高。

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