@article{(Open Science Index):https://publications.waset.org/pdf/16336, title = {Ab Initio Molecular Dynamics Simulations of Furfural at the Liquid-Solid Interface}, author = {Sanwu Wang and Hongli Dang and Wenhua Xue and Darwin Shields and Xin Liu and Friederike C. Jentoft and Daniel E. Resasco}, country = {}, institution = {}, abstract = {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. }, journal = {International Journal of Physical and Mathematical Sciences}, volume = {7}, number = {7}, year = {2013}, pages = {1104 - 1107}, ee = {https://publications.waset.org/pdf/16336}, url = {https://publications.waset.org/vol/79}, bibsource = {https://publications.waset.org/}, issn = {eISSN: 1307-6892}, publisher = {World Academy of Science, Engineering and Technology}, index = {Open Science Index 79, 2013}, }