Lateral interactions between adsorbates at metal surfaces are ubiquitous, but their influence on reaction rates, orders, and apparent activation energies are often overlooked in conventional microkinetic models. To probe this relationship, we interrogate a two step reaction network with distance-dependent adsorbate-adsorbate interactions and neighbor-dependent reaction rates consistent with those commonly found on metal surfaces. Explicit kinetic Monte Carlo solutions reveal that apparent kinetics can depend sensitively and non-linearly on interaction strength. We show how to select mean field parameters that most closely track the explicit kMC results, and further identify strategies for computing those coverage-dependent mean field parameters from supercell calculations

Microkinetics when coverage matters: Kinetic Monte Carlo to mean-field strategies

ACS Spring 2022

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