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Title: Liquid-Phase Effects on Adsorption Processes in Heterogeneous Catalysis

Abstract

Aqueous solvation free energies of adsorption have recently been measured for phenol adsorption on Pt(111). Endergonic solvent effects of ~1 eV suggest solvents dramatically influence a metal catalyst’s activity with significant implications for the catalyst design. However, measurements are indirect and involve adsorption isotherm models, which potentially reduces the reliability of the extracted energy values. Computational, implicit solvation models predict exergonic solvation effects for phenol adsorption, failing to agree with measurements even qualitatively. In this study, an explicit, hybrid quantum mechanical/molecular mechanical approach for computing solvation free energies of adsorption is developed, solvation free energies of phenol adsorption are computed, and experimental data for solvation free energies of phenol adsorption are reanalyzed using multiple adsorption isotherm models. Explicit solvation calculations predict an endergonic solvation free energy for phenol adsorption that agrees well with measurements to within the experimental and force field uncertainties. Computed adsorption free energies of solvation of carbon monoxide, ethylene glycol, benzene, and phenol over the (111) facet of Pt and Cu suggest that liquid water destabilizes all adsorbed species, with the largest impact on the largest adsorbates.

Authors:
 [1];  [1]; ORCiD logo [2]; ORCiD logo [1]; ORCiD logo [3]; ORCiD logo [1]
+ Show Author Affiliations
  1. Department of Chemical Engineering, University of South Carolina, 301 Main Street, Columbia, South Carolina 29208, United States
  2. Department of Chemical Engineering and Catalysis Science and Technology Institute, University of Michigan, Ann Arbor, Michigan 48109-2136, United States
  3. Department of Chemical Engineering, University of South Carolina, 301 Main Street, Columbia, South Carolina 29208, United States, Department of Chemical Engineering, University of Engineering & Technology, Lahore 54890, Pakistan
Publication Date:
Research Org.:
Univ. of South Carolina, Columbia, SC (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)
OSTI Identifier:
1880404
Alternate Identifier(s):
OSTI ID: 1889399
Grant/Contract Number:  
SC0007167; 1919444
Resource Type:
Published Article
Journal Name:
JACS Au
Additional Journal Information:
Journal Name: JACS Au Journal Volume: 2 Journal Issue: 9; Journal ID: ISSN 2691-3704
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; heterogeneous catalysis; solvent effects; QM/MM; adsorption; isotherm; biomass; phenol; benzene; aromatic compounds; free energy; molecules; solvents

Citation Formats

Zare, Mehdi, Saleheen, Mohammad S., Singh, Nirala, Uline, Mark J., Faheem, Muhammad, and Heyden, Andreas. Liquid-Phase Effects on Adsorption Processes in Heterogeneous Catalysis. United States: N. p., 2022. Web. doi:10.1021/jacsau.2c00389.
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Zare, Mehdi, Saleheen, Mohammad S., Singh, Nirala, Uline, Mark J., Faheem, Muhammad, & Heyden, Andreas. Liquid-Phase Effects on Adsorption Processes in Heterogeneous Catalysis. United States. https://doi.org/10.1021/jacsau.2c00389
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Zare, Mehdi, Saleheen, Mohammad S., Singh, Nirala, Uline, Mark J., Faheem, Muhammad, and Heyden, Andreas. Tue . "Liquid-Phase Effects on Adsorption Processes in Heterogeneous Catalysis". United States. https://doi.org/10.1021/jacsau.2c00389.
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@article{osti_1880404,
title = {Liquid-Phase Effects on Adsorption Processes in Heterogeneous Catalysis},
author = {Zare, Mehdi and Saleheen, Mohammad S. and Singh, Nirala and Uline, Mark J. and Faheem, Muhammad and Heyden, Andreas},
abstractNote = {Aqueous solvation free energies of adsorption have recently been measured for phenol adsorption on Pt(111). Endergonic solvent effects of ~1 eV suggest solvents dramatically influence a metal catalyst’s activity with significant implications for the catalyst design. However, measurements are indirect and involve adsorption isotherm models, which potentially reduces the reliability of the extracted energy values. Computational, implicit solvation models predict exergonic solvation effects for phenol adsorption, failing to agree with measurements even qualitatively. In this study, an explicit, hybrid quantum mechanical/molecular mechanical approach for computing solvation free energies of adsorption is developed, solvation free energies of phenol adsorption are computed, and experimental data for solvation free energies of phenol adsorption are reanalyzed using multiple adsorption isotherm models. Explicit solvation calculations predict an endergonic solvation free energy for phenol adsorption that agrees well with measurements to within the experimental and force field uncertainties. Computed adsorption free energies of solvation of carbon monoxide, ethylene glycol, benzene, and phenol over the (111) facet of Pt and Cu suggest that liquid water destabilizes all adsorbed species, with the largest impact on the largest adsorbates.},
doi = {10.1021/jacsau.2c00389},
journal = {JACS Au},
number = 9,
volume = 2,
place = {United States},
year = {Tue Aug 09 00:00:00 EDT 2022},
month = {Tue Aug 09 00:00:00 EDT 2022}
}
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