Research on mechanism of non-thermal plasma enabled bio-oil hydrodeoxygenation through reactive molecular dynamics simulation

Oxygen atom removal plays a critical role in enhancing the heating value and thermal stability of biomass-derived bio-oils. Among the various methods for upgrading bio-oil, nonthermal plasma emerges as a highly promising technique that operates under ambient conditions without the need for catalysts. However, due to the diverse array of products generated during plasma processing, it is imperative to develop a comprehensive understanding of the underlying mechanisms. In this study, we focused on simulating bio-oils using typical components such as guaiacol, furfural, and hydroxyacetone, and investigated the reaction pathways when exposed to H2 plasma. Our reactive molecular dynamics simulations revealed that the primary reactions during H2 plasma treatment of bio-oil involve unsaturated bond hydrogenation and dehydroxylation, leading to the formation of water and other byproducts. Furthermore, we explored the impact of temperature and the amount of H on the reaction process, while also providing a concise analysis of the challenges associated with hydrodeoxygenation of different reactants. In summary, this research delved into the mechanisms of plasma-bio-oil interaction and the hydrodeoxygenation reaction pathway, offering invaluable guidance for the practical implementation of plasma-enabled bio-oil upgrading.