%0 Journal Article %A Sanwu Wang and Hongli Dang and Wenhua Xue and Darwin Shields and Xin Liu and Friederike C. Jentoft and Daniel E. Resasco %D 2013 %J International Journal of Physical and Mathematical Sciences %B World Academy of Science, Engineering and Technology %I Open Science Index 79, 2013 %T Ab Initio Molecular Dynamics Simulations of Furfural at the Liquid-Solid Interface %U https://publications.waset.org/pdf/16336 %V 79 %X 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. %P 1104 - 1107