The Significant Differences in Solvation Thermodynamics of C1–C3 Oxygenates in Hydrophilic versus Hydrophobic Pores of a Hydrophilic Ti-FAU Zeolite Model

Chen, Xiuting; Getman, Rachel B.

doi:10.1021/acs.jpcc.4c04596

The Significant Differences in Solvation Thermodynamics of C1–C3 Oxygenates in Hydrophilic versus Hydrophobic Pores of a Hydrophilic Ti-FAU Zeolite Model

Journal Article · Sat Nov 02 00:00:00 EDT 2024 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.4c04596· OSTI ID:2481256

^[1]; ^[1]

Clemson University, SC (United States); The Ohio State University, Columbus, OH (United States)

The rates of catalytic reactions have been observed to be dramatically different in zeolites, depending on if they are hydrophobic or hydrophilic. Hypotheses aimed at explaining this behavior have pointed to various solvent molecule and zeolite properties as having influence on entropy. Herein, the influence of various solvent and adsorbate properties on the solvation energies, entropies, and free energies of eleven C1-C3 oxygenates in hydrophobic and hydrophilic pores within a hydrophilic model of Ti-FAU zeolite are tested. The results indicate significant variation in the calculated solvation thermodynamics depending on the adsorbate type, as well as if it is bound within a hydrophobic or hydrophilic pore. Further, while solvation energies are related to solvent-adsorbate interactions, solvation entropies have multiple contributions, and these differ depending on if the adsorbate is in a hydrophobic or hydrophilic pore. Specifically, solvation entropies in hydrophobic pores are related to solvent structural properties, whereas solvation entropies in hydrophilic pores are related to adsorbate polarity. Here, the large range of results obtained from two different pores within one zeolite model with minimal unique adsorption sites suggests that solvation behavior in zeolites is complicated and that the phenomena that control observed performance depend on the zeolite, reaction, and solvent.

View Accepted Manuscript (DOE)

Research Organization:: The Ohio State University, Columbus, OH (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0021170; SC0025579

OSTI ID:: 2481256

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 45 Vol. 128; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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The Significant Differences in Solvation Thermodynamics of C1–C3 Oxygenates in Hydrophilic versus Hydrophobic Pores of a Hydrophilic Ti-FAU Zeolite Model

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