Catalyst-Free Hydrogen Synthesis from Liquid Ethanol: An ab Initio Molecular Dynamics Study

Abstract

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.