Sanwu Wang and Hongli Dang and Wenhua Xue and Darwin Shields and Xin Liu and Friederike C. Jentoft and Daniel E. Resasco
Ab Initio Molecular Dynamics Simulations of Furfural at the LiquidSolid Interface
1104 - 1107
2013
7
7
International Journal of Physical and Mathematical Sciences
https://publications.waset.org/pdf/16336
https://publications.waset.org/vol/79
World Academy of Science, Engineering and Technology
The bonding configuration and the heat of adsorption
of a furfural molecule on the Pd(111) surface were determined by ab
initio densityfunctionaltheory calculations. The dynamics of pure
liquid water, the liquidsolid interface formed by liquid water and the
Pd(111) surface, as well as furfural at the waterPd interface, were
investigated by ab initio molecular dynamics simulations at finite
temperatures. Calculations and simulations suggest that the bonding
configurations at the waterPd interface promote decarbonylation of
furfural.
Open Science Index 79, 2013