TY - JOUR
T1 - Capturing the Coverage Dependence of Aromatics’ Adsorption through Mean-Field Models
AU - Cardwell, Naseeha
AU - Hensley, Alyssa J.R.
AU - Wang, Yong
AU - McEwen, Jean Sabin
N1 - Publisher Copyright:
© 2023 American Chemical Society.
PY - 2023/12/21
Y1 - 2023/12/21
N2 - 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.
AB - 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.
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U2 - 10.1021/acs.jpca.3c05456
DO - 10.1021/acs.jpca.3c05456
M3 - Article
C2 - 38059355
AN - SCOPUS:85180120465
SN - 1089-5639
VL - 127
SP - 10693
EP - 10700
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
IS - 50
ER -