Bridging the gap between nanoparticles and single crystal surfaces
Abstract
Using density functional theory calculations and the extended ab initio atomistic thermodynamics approach, we studied the adsorption of oxygen on the different surface faces, which are involved in the faceting of Ir(210). Constructing the (p,T)-surface phase diagrams of the corresponding surfaces in contact with an oxygen atmosphere, we find that at high temperatures the planar surfaces are stable, while lowering the temperature stabilizes those nano-facets found experimentally. Afterwards, we constructed the (a,T,Δϕ)-phase diagram for Ir(210) in contact with an aqueous electrolyte and found that the same nano-facets should be stable under electrochemical conditions. Motivated by this prediction from theory, experiments were performed using
- This article is part of the themed collection: Electrocatalysis