ReaxFF-MD simulation investigation of the degradation pathway of phenol for hydrogen production by supercritical water gasification

Wastewater from the thermochemical conversion of coal and biomass contains a significant amount of phenolic structures compounds. The degradation of these phenolic compounds to hydrogen-rich gasses can prevent environmental pollution and save energy. Supercritical water (SCW) gasification of phenol is experimentally studied and a reactive force field molecular dynamics (ReaxFF-MD) simulation is conducted to investigate the catalytic mechanism of Ni/Al2O3 in the phenol degradation. The experimental results indicate that Ni/Al2O3 facilitates the conversion of phenol to 1-ethoxy butane via ring opening, which is a crucial step for complete gasification. The ReaxFF-MD simulation demonstrated that Ni facilitates the formation of H3O free radicals and Ni-phenol intermediates. H3O free radicals can be decomposed into H2 and OH free radicals. Both the generated OH free radical and Ni-phenol intermediate promote the ring-opening reaction of phenol. Ni promotes the direct decomposition of phenol into C1, C2, and C3 fragments, which is beneficial for further complete gasification.