Ab Initio Molecular Dynamics Simulations of Furfural at the Liquid-Solid Interface

The bonding configuration and the heat of adsorption of a furfural molecule on the Pd(111) surface were determined by ab initio density-functional-theory calculations. The dynamics of pure liquid water, the liquid-solid interface formed by liquid water and the Pd(111) surface, as well as furfural at the water-Pd interface, were investigated by ab initio molecular dynamics simulations at finite temperatures. Calculations and simulations suggest that the bonding configurations at the water-Pd interface promote decarbonylation of furfural. Keywords—Ab initio molecular dynamics simulations, bio-fuels, density functional theory, liquid-solid interfaces.