A single atom alloy (SAA) is manufactured by combining a host metal with a dopant metal at such high dilutions that the dopant remains atomically dispersed. The dopant atoms in such alloys 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 in turn provides 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.<br/>Motivated by these opportunities, we discuss our latest research that aims at advancing our theoretical understanding of single atoms alloys. Our calculations of the adsorption energies of key species participating in small-molecule chemistries reveal that ligand and strain effects are important, and can result in binding strengths beyond those of the pure metal components. Moreover, reactivity trends are found to escape traditional Brønsted-Evans-Polanyi relations for a variety of dissociation reactions (e.g. C-H, N-H, H-H), an effect caused or accentuated by spill-over of adsorbates towards the host metal sites. These findings are compared with experimental findings and are put in the wider context of relevant applications.

Decoding the rich behaviour of single atom alloys and identifying opportunities for catalyst design

253rd National Meeting (2017)

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