Surface science experiments and density functional theory calculations face a common challenge in connecting to catalytic reality.  In both cases, model systems are examined at conditions that differ from that of catalytic reality, in particular in terms of the pressures of the reacting species.  In DFT calculations, that pressure gap manifests itself as adsorbate coverages that differ from computational models to reaction conditions.  While those coverage gaps may not influence the relative performance of different materials for a particular reaction, they may well impact absolute rates, rate orders, and possibly rate controlling steps. In this work, we describe simple models to explore the performance of various conventional modeling approaches for describing coverage-dependent catalytic reactivity. Implications for parameterization of coverage-dependent microkinetic models are discussed.

Capturing adsorbate coverage in microkinetic models of surface reactions

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.