Facet Specific Adsorption as a Route to Remediation of Chlorinated Organic Contaminants

The deployment of Palladium (Pd) based technologies in contaminant removal would require multiples of improvements in reactivity specific to a given feed. Control in Pd nanostructure has shown as an approach that would allow scalable realization of gains in it. We report the behavior of two common chlorinated organic contaminants, trichloroethylene (TCE) and 1,3,5-trichlorobenzene (TCB), on three facets of Pd in terms of their adsorption, packing, dynamics and structural organization. Effect of temperature is additionally provided to correlate to adsorption isotherms. We found the Pd {110} surface template to be an interlocked structure for both TCE and TCB which molecules exhibit a standing geometry with lower binding energy and form interdigitated layer. This layer decreases the dynamics and residence time of the molecules. Both TCE and TCB display a mixed geometry on Pd {100} and {111}. The Pd {111} surface provides stability to both organic molecules due to more population of flat molecule and leading to slower dynamics than {100} facet. We separate the adsorption organic molecules to atop, bridge and hollow types. We found out that the atop type exhibits a unique packing structure that brings about the different adsorption behavior.