Modelling structural sensitivity in electrocatalysis

As platinum is one of the scarcest and most promising electrocatalysts for numerous reactions of industrial and technological interest, optimal electrocatalyst design is crucial. However, conventional brute-force materials design routines do not capture the structural sensitivity of platinum. An alternative computational tool for that purpose are “generalized coordination numbers” (GCNs) [1].

In this talk, I will illustrate how GCNs capture adsorption- energy trends for Pt sites on extended surfaces and nanoparticles with comparable or higher accuracy than conventional descriptors. I will also illustrate the use of “coordination-activity plots” based on GCNs to outline optimal Pt sites for some key electrocatalytic reactions. In addition, I will show how GCNs can be used to build selectivity maps. Finally, I will show that GCNs, activity plots and selectivity maps are not restricted to pure Pt and can be extended to strained Pt and Pt alloys, and to other metals and electrocatalytic reactions.

Reference
[1] Calle-Vallejo. Adv. Sci. 2023, 2207644.