Liquid-Phase Effects on Adsorption Processes in Heterogeneous Catalysis

Zare, Mehdi; Saleheen, Mohammad S.; Singh, Nirala; Uline, Mark J.; Faheem, Muhammad; Heyden, Andreas

doi:10.1021/jacsau.2c00389

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

Journal Article · Tue Aug 09 00:00:00 EDT 2022 · JACS Au

DOI:https://doi.org/10.1021/jacsau.2c00389· OSTI ID:1880404

Zare, Mehdi ^[1]; Saleheen, Mohammad S. ^[1];

^[2];

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^[3];

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Department of Chemical Engineering, University of South Carolina, 301 Main Street, Columbia, South Carolina 29208, United States
Department of Chemical Engineering and Catalysis Science and Technology Institute, University of Michigan, Ann Arbor, Michigan 48109-2136, United States
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

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.

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Research Organization:: Univ. of South Carolina, Columbia, SC (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)

Grant/Contract Number:: SC0007167; 1919444

OSTI ID:: 1880404

Alternate ID(s):: OSTI ID: 1889399

Journal Information:: JACS Au, Journal Name: JACS Au Vol. 2 Journal Issue: 9; ISSN 2691-3704

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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