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Capturing the Coverage Dependence of Aromatics' Adsorption through Mean-Field Models

Naseeha Cardwell1, Alyssa J R Hensley1,2, Yong Wang1,3

  • 1The Gene and Linda Voiland School of Chemical Engineering and Bioengineering, Washington State University, Pullman, Washington 99164, United States.

The Journal of Physical Chemistry. A
|December 7, 2023
PubMed
Summary

Mean-field models accurately predict aromatic adsorption on transition metals, deconvoluting surface and through-space interactions. This approach rapidly forecasts adsorption energy across all coverages, significantly reducing computational costs for catalytic hydrodeoxygenation studies.

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