In the quest for developing more active, stable and selective catalysts, metallic alloys have emerged as highly promising materials. Single atom alloys (SAAs) constitute a special type of such materials, synthesized by combining a host metal with a dopant metal at such high dilutions that the dopant remains atomically dispersed. The dopant atoms therein are subject to electronic and geometric effects, giving rise to catalytic sites with unique properties, not exhibited by either component of the alloy in a pure state. This behavior generates novel opportunities for designing catalysts for industrially relevant chemistries such as methane activation, ammonia dissociation or hydrogenation reactions. A fundamental understanding of the properties of SAAs would be indispensable in formulating principles that would aid catalyst design efforts. Motivated by these opportunities, we provide an overview of our latest research that aims at advancing our theoretical understanding of single atom alloys. Our calculations demonstrate that reactivity trends on these materials can escape pure-metal Brønsted-Evans-Polanyi relations for a variety of dissociation reactions (e.g. H-H, C-H, N-H, C=O), providing opportunities for designing superior catalysts. In addition, adsorption energy calculations reveal that ligand and strain effects can result in binding strengths beyond those on the pure metal components. These findings are compared with experimental observations and are put in the wider context of relevant applications, such as hydrogenation reactions and valorization of alkanes.

Activation of small molecules using single atom alloy catalysts

2019 Fall National Meeting

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