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The distinction between homogeneous and heterogeneous catalysis is blurring as homogeneous complexes are tethered to solid supports and as heterogeneous clusters become smaller in size. This project aims to bridge the knowledge gap between these traditionally different size regimes by focusing on the synergy of two earth-abundant elements in catalysis. New work is necessary because synergistic properties and reactivities of metal-metal pairings are not well understood, despite their cross-cutting applications in diverse fields, ranging from magnetic materials to catalysis.

The objectives of this project are to:

• Generate basic knowledge about the bonding between metal elements
• Investigate the synergistic properties and reactivities of various metal-metal pairings
• Illuminate underlying structure-function relationships, e.g. how activity and selectivity depend on the identity of the metals

Three complementary classes of sustainable catalysts are targeted: covalently-bonded pairs of first-row transition metals; bifunctional pairs comprising a Lewis acidic metal ion and a Lewis basic first-row metal; and atomically precise mixed-metal active sites (e.g. M-O-M’) on oxide supports. MSI resources are used for density functional theory calculations to elucidate bonding and electronic structures of these dinuclear cocmplexes, as well as to understand their catalytic mechanism in activating small molecules such as dinitrogen and dihydrogen.