Strain-driven adsorption site modification on Pd-based nano cube for fuel cell application

Abstract

This research focused on maximizing the catalytic activity in nanocubes (NCs) with (100) facets. The primary goal was to reduce the adsorption energy of the adsorbate, thereby enhancing the activity of the fuel cell catalyst and approaching the optimal point on the volcano plot. We induced strain by introducing core elements such as Ru, Rh, Ir, Au, Ag, Ni, Pt, Cu, and their intermetallic compounds. The adsorption energy for intermediates (such as O, OH, and OOH) was calculated by exploring various adsorption sites. Studies of strain and charge analysis have been conducted, providing deeper insight into interactions at the atomic level. Strain analysis revealed how the different core elements affect the lattice parameters and consequently the adsorption energy of the intermediates. Charge analysis highlighted the redistribution of electron density upon adsorption, providing a clearer picture of the relationship between strain, electronic structure, and catalytic activity. The study illuminated the prospect of advancing fuel cell technology through a comprehensive understanding of the interplay between the surface reconstruction and strain on the (100) surface. Such understanding enabled effective manipulation of catalytic adsorption energy, offering promising strategies for further enhancing fuel cell catalyst activity. © 2025 Elsevier B.V., All rights reserved.