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.
H. Jin, Y. Wu, L. Guo, and X. Su, Molecular dynamic investigation on hydrogen production by polycyclic aromatic hydrocarbon gasification in supercritical water, Int. J. Hydrogen Energ. 41, 3837-3843 (2016)Key conceptsoil & gas Reactivity ReaxFF