{"title":"Ab Initio Molecular Dynamics Simulations of Furfural at the Liquid-Solid Interface","authors":"Sanwu Wang, Hongli Dang, Wenhua Xue, Darwin Shields, Xin Liu, Friederike C. Jentoft, Daniel E. Resasco","volume":79,"journal":"International Journal of Physical and Mathematical Sciences","pagesStart":1104,"pagesEnd":1108,"ISSN":"1307-6892","URL":"https:\/\/publications.waset.org\/pdf\/16336","abstract":"
The bonding configuration and the heat of adsorption
\r\nof a furfural molecule on the Pd(111) surface were determined by ab
\r\ninitio density-functional-theory calculations. The dynamics of pure
\r\nliquid water, the liquid-solid interface formed by liquid water and the
\r\nPd(111) surface, as well as furfural at the water-Pd interface, were
\r\ninvestigated by ab initio molecular dynamics simulations at finite
\r\ntemperatures. Calculations and simulations suggest that the bonding
\r\nconfigurations at the water-Pd interface promote decarbonylation of
\r\nfurfural.<\/p>\r\n","references":"
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