Published July 22, 2013
| Version 16336
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Ab Initio Molecular Dynamics Simulations of Furfural at the Liquid-Solid Interface
Description
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.
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References
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