Molecular dynamic investigation on hydrogen production by furfural gasification in supercritical water

Supercritical water gasification is an efficient and clean way to convert biomass to hydrogen-rich gas. Furfural is an important intermediate determining the product distribution so the conversion mechanism of furfural in supercritical water is important. The reactive force field method (ReaxFF) combined with the density functional theory (DFT) method were utilized to investigate the furfural conversion mechanism in supercritical water. The first ring-opening bond position was predicted and the cracking energy was calculated as 266.49 kJ/mol. The decomposition pathways of furfural in supercritical water at the atomic level were revealed and product distribution was obtained. Moreover, the supercritical water gasification process was also compared with steam gasification and pyrolysis to investigate the superiority of supercritical water gasification.