Coverage-Dependent Adsorption of Phenol on Pt(111) from First Principles

Neeru Chaudhary, Alyssa Hensley, Greg Collinge, Yong Wang, Jean Sabin McEwen

Research output: Contribution to journalArticlepeer-review

17 Scopus citations

Abstract

We quantify the coverage dependence of the adsorbate-adsorbate and metal-adsorbate interactions for phenol on Pt(111) using density functional theory. For the four most favorable adsorption sites, we find that the adsorption energy of phenol decreases linearly as a function of coverage. As such, the repulsive phenol-phenol lateral interactions are strongest near saturation when the intermolecular distances are less than ∼4.5 Å, manifesting in a decrease of the C-O dihedral bond angle of ∼4°. The linear dependence of the adsorption energy on coverage allows for the construction of a mean-field model. We validate our mean-field model for phenol adsorption by comparing the theoretically predicted differential heat of adsorption to the experimental data, where a maximum deviation of 0.11 eV is found. This compares well to earlier reported results that used a similar mean-field approach for the adsorption of benzene on Pt(111), suggesting that lateral interactions between functionalized aromatics can be parameterized using a simpler approximation. Overall, this work demonstrates a simple method toward the improvement in current state-of-the-art hydrodeoxygenation modeling at surfaces by allowing for the incorporation of coverage effects in systems with large, aromatic compounds without resorting to overly complex models.

Original languageEnglish
Pages (from-to)356-362
Number of pages7
JournalJournal of Physical Chemistry C
Volume124
Issue number1
DOIs
StatePublished - 9 Jan 2020

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