Atomic-Strain Mapping of High-Index Facets in Late-Transition-Metal Nanoparticles for Electrocatalysis

Although high-index facets (HIF) endows excellent catalytic activity through undercoordinated sites with strain effect, current characterizations techniques still cannot unravel the detailed strain distributions to understand the origins of electroactivity. Nevertheless, theoretical principles to quantify the structural features and their effects on catalytic activity improvements on HIFs are still lacking, which renders the experimental efforts laborious. In this work, we explore the quantification of surface structural features and establish a database of atomic strain distributions for the late-transition metal HIF nanoparticle models. The surface reactivities of the nanoparticles have been examined by adsorption energy calculations and their correlations with structural features are observed. Our proposed theoretical principles on surface characterizations of high-index facets nanomaterials will promote the design and synthesis of efficient transition metal based electrocatalysts.