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

Naseeha Cardwell, Alyssa J.R. Hensley, Yong Wang, Jean Sabin McEwen

Research output: Contribution to journalArticlepeer-review

3 Scopus citations

Abstract

To capture the dominant interactions (surface-mediated and through-space) in catalytic hydrodeoxygenation systems, coverage-dependent mean-field models of aromatic adsorption are developed on Pt(111) and Ru(0001). We derive three key insights from this work: (1) we can universally apply mean-field models to capture the coverage-dependent behavior of oxygenated aromatics on transition-metal surfaces, (2) we can deconvolute surface-mediated and through-space interactions from the mean-field model, and (3) we can develop relatively accurate models that predict the adsorption energy of aromatics on transition-metal surfaces for the full coverage range using the work function at the lowest modeled coverage. Our approach enables the rapid prediction of the coverage-dependent behavior of oxygenated aromatics on transition-metal surfaces, reducing the computational cost associated with these studies by an order of magnitude.

Original languageEnglish
Pages (from-to)10693-10700
Number of pages8
JournalJournal of Physical Chemistry A
Volume127
Issue number50
DOIs
StatePublished - 21 Dec 2023

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