Catalyst-Free Hydrogen Synthesis from Liquid Ethanol: An ab Initio Molecular Dynamics Study
Catalyst-Free Hydrogen Synthesis from Liquid Ethanol: An ab Initio Molecular Dynamics Study
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DOI：
10.1021/acs.jpcc.9b01037
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发表时间：
2019-04-11
影响因子：
3.7
通讯作者：
Sponer, Jiri
中科院分区：
文献类型：
--
作者：
Cassone, Giuseppe;Sofia, Adriano;Sponer, Jiri
氢是自然界中最简单、最古老、分布最广的分子。然而，绝大多数氢工业生产源于在高温或高压下进行的甲烷的蒸汽重整。尽管最近已经探索了氢合成的其他化学途径，包括例如水电解和新型光催化剂，但是还没有确定无催化剂的反应途径，这严重限制了氢的大规模部署。在国家的最先进的从头算分子动力学模拟的基础上，在这里，我们提出了一个研究揭示了一种新的合成路线，从纯液体乙醇，这已经实现了在室温下，在没有任何催化剂，电场暴露后的氢。这一结果铺平了道路，前所未有的无催化剂的实验合成氢从液体乙醇利用一个常用的场发射体尖端装置。
Hydrogen is the simplest, oldest, and most widespread molecule in nature. Nevertheless, the vast majority of the hydrogen industrial production stems from steam reforming of methane performed at high temperatures or pressures. Albeit other chemical routes to the hydrogen synthesis, involving, for example, water electrolysis and novel photocatalysts, have recently been explored, no catalyst-free reaction pathways have been identified, seriously limiting the large-scale deployment of hydrogen. On the basis of state-of-the-art ab initio molecular dynamics simulations, here, we present a study revealing a novel synthesis route to hydrogen from neat liquid ethanol, which has been achieved at room temperature and in the absence of any catalyst, upon electric field exposure. This result paves the way to the unprecedented catalyst-free experimental synthesis of hydrogen from liquid ethanol by exploiting a commonly employed field emitter tip apparatus.