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• W4385356979 abstract "Lateral interactions between adsorbates introduce coverage dependence into adsorption energies and activation barriers of surface reactions. Lattice-based kinetic Monte Carlo (kMC) simulations can capture these interactions quantitatively but are laborious to parameterize and solve. Mean field models are more tractable, but protocols to construct and parameterize them are unclear. Here we explore the ability of a coverage-aware mean-field model to map to a lattice-kMC model of a generic two-step reaction network, including quasi-equilibrated adsorption and rate-limiting dissociation steps. We derive expressions for mean-field and coverage-dependent adsorption energies and dissociation barriers and parameterize against lattice-kMC predictions. We show that the parameterized mean-field rates correlate with ground truth lattice-kMC results across a wide range of reaction conditions and identify regions where the mean field fails. The mean field model similarly captures kMC-derived rate-order, Arrhenius and Sabatier plots at a greatly reduced computational cost. The results provide guidance for parameterizing mean-field models, benchmarked against explicit lattice-based approaches for incorporating the influence of coverage effects." @default.
• W4385356979 created "2023-07-29" @default.
• W4385356979 creator A5062009633 @default.
• W4385356979 creator A5079824478 @default.
• W4385356979 date "2023-10-01" @default.
• W4385356979 modified "2023-10-17" @default.
• W4385356979 title "Mean field model parameterization to recover coverage-dependent kinetics" @default.
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• W4385356979 doi "https://doi.org/10.1016/j.jcat.2023.07.013" @default.
• W4385356979 hasPublicationYear "2023" @default.
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