Novel electrochemical route to cleaner fuel dimethyl ether.
Novel electrochemical route to cleaner fuel dimethyl ether.
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DOI：
10.1038/s41598-017-07187-8
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发表时间：
2017-07-31
影响因子：
4.6
通讯作者：
Saitta AM
中科院分区：
文献类型：
--
作者：
Cassone G;Pietrucci F;Saija F;Guyot F;Sponer J;Sponer JE;Saitta AM
甲醇，最简单的醇，和二甲醚，最简单的醚，是在寻找替代“绿色”燃烧燃料的核心化合物。事实上，它们通常被认为是设想的“甲醇经济”情景的基石，因为它们能够以环境友好的方式有效地生产能源。然而，尽管在这一领域进行了大量的研究，但迄今为止从未报道过由液体甲醇合成二甲醚。在这里，我们提出了一个计算研究，从头算分子动力学的基础上，这表明了一种新的合成路线甲醇脱水-从而导致二甲醚合成-通过应用强电场。除了证明该领域提供的令人印象深刻的催化效果外，我们的计算表明，所获得的二甲醚是稳定的，并且由于电场下甲醇反应网络的特有化学途径，它可以逐步积累。这些结果表明，实验合成二甲醚从液体甲醇可以实现，可能在附近的场发射体尖。
Methanol, the simplest alcohol, and dimethyl ether, the simplest ether, are central compounds in the search for alternative “green” combustion fuels. In fact, they are generally considered as the cornerstones of the envisaged “Methanol Economy” scenario, as they are able to efficiently produce energy in an environmentally friendly manner. However, despite a massive amount of research in this field, the synthesis of dimethyl ether from liquid methanol has never so far been reported. Here we present a computational study, based on ab initio Molecular Dynamics, which suggests a novel synthesis route to methanol dehydration – leading thus to the dimethyl ether synthesis – through the application of strong electric fields. Besides proving the impressive catalytic effects afforded by the field, our calculations indicate that the obtained dimethyl ether is stable and that it can be progressively accumulated thanks to the peculiar chemical pathways characterising the methanol reaction network under electric field. These results suggest that the experimental synthesis of dimethyl ether from liquid methanol could be achieved, possibly in the proximity of field emitter tips.
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