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

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

doi:10.1021/acs.jpcc.9b07517

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

Journal Article · 27 November 2019 · Journal of Physical Chemistry. C

DOI: https://doi.org/10.1021/acs.jpcc.9b07517 · OSTI ID:1656774

Chaudhary, Neeru ^[1];

^[2];

^[3];

^[3]

Washington State Univ., Pullman, WA (United States); Washington State University
Washington State Univ., Pullman, WA (United States)
Washington State Univ., Pullman, WA (United States); Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Inst. for Integrated Catalysis

In this work, 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 inter-molecular 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.

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Research Organization:: Washington State Univ., Pullman, WA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division; Joint Center for Deployment and Research in Earth Abundant Materials (JCDREAM); National Science Foundation (NSF); Achievement Rewards for College Scientists Foundation

Grant/Contract Number:: SC0014560; FG02-05ER15712; AC02-05CH11231

OSTI ID:: 1656774

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 1 Vol. 124; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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