(84j) Predicting Surface Coverage Effects in Heterogeneous Catalysis Via an Interaction-Counting Approach
AIChE Annual Meeting
2023
2023 AIChE Annual Meeting
Poster Sessions
General Poster Session
Wednesday, November 8, 2023 - 3:30pm to 5:00pm
In this work, we provide a novel, computationally efficient (10-100 DFT calculations), and generalizable interaction-counting approach to more effectively include adsorbate interactions in catalyst screening methods. Our model enables prediction of interaction energies of simple adsorbates, including CO, O, CH3, and CCH3, on various transition metal surfaces with sufficient accuracies (~0.01-0.10 eV) for implementation in applications relying on general interaction correlations (e.g., microkinetic modeling). The predicted interaction parameters can be correlated to the nature of the host transition metal. Finally, we leverage the use of leave-one-out cross validation to enable our methodology to predict generalizable and reduced training sets (~15-50 configurations) for extensions to new/untrained materials. This methodology is further extended for predicting interaction energies of adsorbates with different identities, including O-CO interactions on Au(100) and Au(111) surfaces.
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