Properties of Negatively Charged Ruthenium Clusters in Molten Sodium Chloride

Negatively charged
ruthenium clusters dispersed in molten NaCl
are studied with density functional theory and molecular dynamics.
The Ru clusters are charged by adding additional Na atoms to the molten
salt. We consider Ru6m‑ and 2Ru3m/2‑ clusters (m = 0, 2, 4) and investigate the
importance of size, charge, and molten NaCl electrolyte on the stability
of the small Ru clusters. Generally, the Ru clusters are not stable
in the few atom limit compared to Ru atoms in bulk metallic Ru. However,
charging the clusters, increasing their size, and solvating them in
molten NaCl reduces the energy cost substantially. Neutral Ru6 suspended in NaCl is relatively unreactive toward N2 adsorption, but when charged, the clusters are predicted to be very
active for both molecular and dissociative N2 adsorption.