257318 Computational Catalysis At Solid/Liquid Interfaces
Computational Catalysis at Solid/Liquid Interfaces
University of South Carolina
Department of Chemical Engineering
301 S. Main St., Columbia, South Carolina 29208, USA
One of the principle goals of modern catalysis research is to understand reaction mechanisms on solid surfaces to a degree that practical activity and selectivity descriptors can be identified that permit the rational design of new stable catalysts with unprecedented activity and selectivity. High selectivity towards a single reaction product is driven both by economics and the goals of green catalysis, where atom- and energy-efficient processes are required to conserve the world’s limited resources.
In this paper we present a computational case study for the determination of activity and selectivity descriptors for the hydrodeoxygenation (HDO) of organic acids on transition metal surfaces in various environments. In particular, we investigated activity and selectivity issues in the decarboxylation, decarbonylation, and reductive deoxygenation of propanoic acid on Pd(111) model surfaces in vacuum, liquid water, and liquid dodecane.