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

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

doi:10.1021/acs.jpca.3c05456

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

Journal Article · Thu Dec 07 00:00:00 UTC 2023 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

DOI: https://doi.org/10.1021/acs.jpca.3c05456 · OSTI ID:2283977

Cardwell, Naseeha ^[1];

^[2];

^[3];

^[3]

Washington State Univ., Pullman, WA (United States)
Washington State Univ., Pullman, WA (United States); Stevens Institute of Technology, Hoboken, NJ (United States)
Washington State Univ., Pullman, WA (United States); Pacific Northwest National Laboratory (PNNL), Richland, WA (United States). Institute for Integrated Catalysis

To capture the dominant interactions (surface-mediated and through-space steric) 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 throughspace steric 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 lowest modeled coverage. In conclusion, our approach enables the rapid prediction of coverage-dependent behavior of oxygenated aromatics on transition metal surfaces, reducing the computational cost associated with these studies by an order of magnitude.

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Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB)

Grant/Contract Number:: AC05-76RL01830; SC0014560

OSTI ID:: 2283977

Report Number(s):: PNNL-SA-188439

Journal Information:: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Journal Name: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory Journal Issue: 50 Vol. 127; ISSN 1089-5639

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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