Molten salts are attractive catalysts/reaction media for certain reactions, because molten salts allow for high temperatures, have good heat transfer, and the molten salt surfaces constantly regenerate, which may increase the lifetime of the catalytic system. In this presentation I will discuss the structure and chemistry of molten alkali chloride salts modeled with ab initio molecular dynamics. MgO with a thin molten LiCl film on the surface is a catalyst for oxidative dehydrogenation of ethane to ethylene. The interface between the molten LiCl and solid MgO(100) is quite fascinating.[1] We found that Li+ has affinity for the O atoms in MgO, which increases the Li+ concentration at the interface. In turn, there is a buildup of Cl− further from the surface. We also studied solvation of molecules relevant to oxidative dehydrogenation in the molten salt and at the LiCl/MgO(100) interface. Neither ethane, ethylene or oxygen molecules have favorable solvation energies in LiCl/MgO(100) and large cavities form in the LiCl salt around the molecules. Molten molten alkali chloride salts can be chemically modified to contain solvated electrons by dissolution of alkali metal into the molten salt. We studied the formation and chemistry of solvated electrons in LiCl and NaCl.[2] The solvated electrons are very strong reductants, which can reduce Ag+ to Ag−, dissociate CH4 to CH3− and H−, and convert N2 to N22−. The stability of these exotic anions depend strongly on the composition of the alkali chloride salt. In a separate study, we investigated negatively charged Ru clusters by placing neutral Ru clusters in molten NaCl that already contained solvated electrons.[3] The electrons move to and negatively charge the Ru clusters and this improves the cluster stability and increase the reactivity towards N2 adsorption compared to neutral clusters.

Atomic modeling of molten alkali chloride salts

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.