Tuning the Adsorption of Elemental Mercury by Small Gas-Phase Palladium Clusters: First-Principles Study.

Abstract

Density functional theory (DFT) calculations were performed to study the nature of interaction of elemental mercury (Hg) with small palladium clusters (Pdn, n = 1-6) using generalized gradient approximation method. Results of these calculations showed stronger binding of Hg with Pd2 cluster, which, therefore, was chosen for further investigation as… (More)

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