Ab Initio Molecular Dynamics Simulations of Furfural at the Liquid-Solid Interface
| Main Authors: | Sanwu Wang, Hongli Dang, Wenhua Xue, Darwin Shields, Xin Liu, Friederike C. Jentoft, Daniel E. Resasco |
|---|---|
| Format: | Article eJournal |
| Bahasa: | eng |
| Terbitan: |
, 2013
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| Subjects: | |
| Online Access: |
https://zenodo.org/record/1087023 |
Daftar Isi:
- 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.