Engineering adsorption selectivity in MFI zeolites through suppression of silanol-driven water competition for efficient acetone capture

Piva DH, Grigoletto S, Merfouk Fe, Karami K, Maye I, Ghojavand S, Wahiduzzaman M, Van Speybroeck V, Denayer J, Thommes M, Maurin G, Mintova S (2026)

Publication Type: Journal article

Publication year: 2026

Journal

Chemical Science Royal Society of Chemistry

DOI: 10.1039/d6sc00536e

Abstract

Efficient physisorption of acetone for indoor air purification critically depends on selecting a hydrophobic sorbent with relatively small pores, which not only provides optimal confinement for acetone molecules but also minimizes competitive adsorption of water. Here, we first systematically assessed, by density functional theory calculations, the adsorption behaviors of both acetone and water in pure silica and a series of metal-modified MFI type zeolites. These simulations reveal that in the pure silica MFI, acetone and water compete for adsorption at the silanol groups, and the incorporation of molybdenum effectively reduces the presence of these hydrophilic silanol groups. Consequently, metal incorporation reduces the H2O affinity of the zeolite framework favoring a selective adsorption of acetone over water via a coordination of its carbonyl oxygen atoms to the metal sites. In situ FTIR measurements confirmed that Mo-containing MFI largely devoid of surface silanols promotes interactions with the Mo species and extra-physisorption within the zeolite channels. Dynamic breakthrough experiments demonstrated enhanced acetone capture by Mo-MFI compared with Si-MFI in the presence of water. This joint experimental–computational study demonstrates that Mo-containing, silanol-annealed MFI zeolite is a highly efficient microporous adsorbent for the challenging selective adsorption of acetone under real conditions, i.e. in the presence of water.

Authors with CRIS profile

Iago Maye Lehrstuhl für Thermische Verfahrenstechnik (TVT) Matthias Thommes Lehrstuhl für Thermische Verfahrenstechnik (TVT)

Involved external institutions

Catalysis and Spectrochemistry Laboratory (LCS) / Laboratoire Catalyse et Spectrochimie (LCS) FR France (FR) University of Montpellier / Université Montpellier FR France (FR) Vrije Universiteit Brussel (VUB) BE Belgium (BE) Universiteit Gent (UGent) / Ghent University BE Belgium (BE)

How to cite

APA:

Piva, D.H., Grigoletto, S., Merfouk, F.e., Karami, K., Maye, I., Ghojavand, S.,... Mintova, S. (2026). Engineering adsorption selectivity in MFI zeolites through suppression of silanol-driven water competition for efficient acetone capture. Chemical Science. https://doi.org/10.1039/d6sc00536e

MLA:

Piva, Diógenes Honorato, et al. "Engineering adsorption selectivity in MFI zeolites through suppression of silanol-driven water competition for efficient acetone capture." Chemical Science (2026).

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