Highlights
March 1, 2016
H2 production by PAH gasification
The gasification of polycyclic aromatic hydrocarbons (PAHs) in supercritical water has been studied with a DFT and ReaxFF. Supercritical water decreases the barrier for the rate-determining ring opening of PAHs by over 550 kJ/mol, thereby accelerating the gasification rate and hydrogen yield compared to steam gasification and pyrolysis.