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 improvement 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, structural organization. We separate the adsorption organic molecules to atop, bridge and hollow types. Effects of temperature are additionally provided to correlate to adsorption isotherms. The Pd {110} surface templates an interlocked structure for both TCE and TCB, while having the least favorable adsorption energies. The Pd {111} surface provides stability to TCB. All the energy calculation has been done for each adsorption type and is consistent with the result of Potential of Mean Force (PMF).