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• W4200401418 abstract "• Lattice-based kinetic Monte Carlo (kMC) simulations of a generic reaction network. • Systematic evaluation of reaction rate dependence on binding energy and lateral interaction strength. • Turnover frequencies, apparent rate orders and activation energies adjust non-linearly with interactions. • Sabatier plot is flattened and optimum catalyst location shifts with increasing binding energy. • Lattice-based rate evaluations and rate derivatives can be amenable to adsorbate ordering and finite-size effects. Lateral adsorbate interactions at catalyst surfaces are known to influence adsorption energies and reaction rates. Lattice-based kinetic Monte Carlo (kMC) simulations are able to capture these influences, but such models are typically parameterized for a specific reaction network and catalyst surface. Here we report kMC simulations to probe the influence of lateral interactions on simulated rates, rate orders, apparent activation energies, and Sabatier plots. We construct a simple, two-step reaction network involving a single adsorbate and rate-limiting diatomic dissociation, employ a generic repulsive lateral interaction model consistent with known adsorbate–adsorbate interactions on metal surfaces, and a rate model consistent with known Brønsted-Evans-Polyani relationships for diatomic dissocations. We juxtapose reaction kinetics over a wide range of reaction conditions and catalyst binding energies, as a function of interaction strength. We find that at a given zero-coverage binding energy and external conditions, adsorbate coverage decreases monotonically with increasing interaction strength, but absolute rates can vary linearly or nonlinearly. Interactions flatten the Sabatier volcano and shift the maximum towards stronger binding. Influences on apparent rate orders and activation energies are modest and are sensitive to interaction-induced adsorbate ordering. Model predictions are sensitive to lattice size effects at high coverages. The results, modelled for a simple reaction system, highlight the generic consequences of lateral interactions and guidance for identifying their signatures in observed kinetics." @default.
• W4200401418 created "2021-12-31" @default.
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• W4200401418 date "2022-01-01" @default.
• W4200401418 modified "2023-09-29" @default.
• W4200401418 title "Consequences of adsorbate-adsorbate interactions for apparent kinetics of surface catalytic reactions" @default.
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• W4200401418 doi "https://doi.org/10.1016/j.jcat.2021.12.005" @default.
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