Institute of Biophysics, Czech Academy of Sciences, Královopolská 135, 61265, Brno, Czech Republic.
Sorbonne Universités, Université Pierre et Marie Curie Paris 06, Institut de Minéralogie, de Physique des Matériaux et de Cosmochimie, CNRS, Muséum national d'Histoire naturelle, Institut de Recherche pour le Développement, Unité Mixte de Recherche 7590, F-75005, Paris, France.
Sci Rep. 2017 Jul 31;7(1):6901. doi: 10.1038/s41598-017-07187-8.
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.
甲醇,最简单的醇,和二甲醚,最简单的醚,是替代“绿色”燃烧燃料的搜索中的核心化合物。事实上,它们通常被认为是预期的“甲醇经济”情景的基石,因为它们能够以环保的方式有效地产生能量。然而,尽管在这一领域进行了大量的研究,但从未有报道过从液态甲醇合成二甲醚。在这里,我们提出了一项基于从头算分子动力学的计算研究,该研究提出了一种通过施加强电场将甲醇脱水转化为二甲醚的新合成途径。除了证明电场提供的令人印象深刻的催化效果外,我们的计算还表明,所得到的二甲醚是稳定的,并且可以通过电场下甲醇反应网络的特殊化学途径逐渐积累。这些结果表明,从液态甲醇中实验合成二甲醚是可能的,可能是在电场发射尖端的附近。