%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