Role of solvation model on the stability of oxygenates on Pt(111): A comparison between microsolvation, extended bilayer, and extended metal/water interface

Abstract The activity of catalysts is mainly dictated by the adsorption strength reaction intermediates at their surfaces. For electrocatalysts in solution, not only determined intrinsic properties and reactants, but also solvation energy intermediates, which difficult to capture with theoretical methods. Here, we report impact different explicit approaches estimating stability oxygenates on (111) surface platinum, widely used oxygen electrocatalysis. We simulate OH, O, OOH relevant for reduction evolution reactions, Pt(111) environments. apply static water bilayer model, typically adopted calculate energies computational studies. then study trend under microsolvation environments, adsorbing presence an increasing number molecules. Last, use a dynamic approach based ab‐initio molecular dynamics (AIMD) account effects. Our results indicate that stabilities those when molecules increases from zero three, free are affected trivial way morphology size cluster, due increased complexity configurational space. Moreover, methods imply overcorrected energies. adoption approach, single‐run AIMD simulation Pt(111)/H 2 O interface, allows retrieval estimates close experimental observation, including effects, highly transferrable. These suggest i) using scheme, it recommended include few molecules, up three resemble picture model; ii) effects important can be included scheme.