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Polycrystalline boron-doped diamond (BDD) is widely used as a workingelectrode material in electrochemistry, and its properties, such as itsstability, make it an appealing support material for nanostructures forelectrocatalytic applications. Recent experiments have shown thatelectrodeposition can lead to the creation of stable small nanoclusters andeven single metal adatoms on BDD surfaces. We investigate the adsorption energyand kinetic stability of single metal atoms adsorbed onto an atomistic model ofBDD surfaces using density functional theory. The surface model is constructedusing hybrid quantum/molecular mechanics embedding techniques and is based onan oxygen-terminated diamond (110) surface. We use the hybrid quantummechanics/molecular mechanics method to assess the ability of differentdensity-functional approximations to predict the adsorption structure, energyand the barrier for diffusion on pristine and defective surfaces. We find thatsurface defects (vacancies and surface dopants) strongly anchor metal adatomson vacancy sites. We further investigate the thermal stability of metaladatoms, which reveals high barriers associated with lateral diffusion awayfrom the vacancy site. The result provides an explanation for the highstability of experimentally imaged single metal adatoms on BDD and a startingpoint to investigate the early stages of nucleation during metal surfacedeposition.

Stability of Single Metal Atoms on Defective and Doped Diamond Surfaces