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The catalytic performance of multimetallic electrodes is often attributed toa beneficial combination of ligand, strain, and ensemble effects. Understandingthe influence of the electrochemical environment on the stability of the alloysurface structure is thus a crucial component to the design of highly activeand durable electrocatalysts. In this work, we study the effects of an appliedvoltage to electrocatalytic Pd-Au/Au(111) surface alloys in contact with amodel continuum electrolyte. Using planewave density functional theory,two-dimensional cluster expansions are parameterized and used to simulatedilute Pd-Au surface alloys under electrochemical conditions via MetropolisMonte Carlo within an extended canonical ensemble. While Pd monomers are stableat all potentials considered, different extents of surface electrification areobserved to promote the formation of Pd dimers and trimers, as well as clustersof Pd monomers. We find that the relative proportion of monomer, dimer, andtrimer surface fractions is in good agreement with in situ scanning tunnelingmicroscopy measurements. The further development and refinement of theapproaches described herein may serve as a useful aid in the development ofnext-generation electrocatalysts.

Voltage effects on the stability of Pd ensembles in Pd-Au/Au(111) surface alloys