Confinement-Controlled Rearrangements in Dioxolane Upgrading on H‑ZSM‑5 Revealed by Periodic DFT.

Chenjiao Bu, Liangliang Huang, Michael J Cordon, Andrew D Sutton, Xiaokun Yang

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Article in The journal of physical chemistry. C, Nanomaterials and interfaces, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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5 authors.

Chenjiao BuSchool of Sustainable Chemical, Biological & Materials Engineering, University of Oklahoma, Norman, Oklahoma 73019, United States.

Liangliang HuangSchool of Sustainable Chemical, Biological & Materials Engineering, University of Oklahoma, Norman, Oklahoma 73019, United States.ORCID https://orcid.org/0000-0003-2358-9375

Michael J CordonManufacturing Science Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37830, United States.ORCID https://orcid.org/0000-0002-5675-8027

Andrew D SuttonManufacturing Science Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37830, United States.ORCID https://orcid.org/0000-0001-7984-1715

Xiaokun YangChemistry Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87544, United States.

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6 · The paper itself

Abstract

Zeolitic Brønsted acid sites catalyze carbocation rearrangements central to upgrading biomass-derived oxygenates. Here we elucidate the mechanism of dioxolane conversion to methyl ethyl ketone and isobutanal on H-ZSM-5 using periodic density functional theory on the MFI model, complemented by ab initio molecular dynamics to probe confinement effects. Dioxolane adsorption at the Brønsted site is followed by protonation-assisted ring opening to form an oxocarbenium intermediate stabilized by the deprotonated framework. From this common intermediate, selectivity is governed by two competing rearrangements, namely, the 1,2-hydride shift with a free-energy barrier of 18.05 kcal mol

Identifiers

PMID42516934

DOI10.1021/acs.jpcc.6c01905

PMCPMC13403309

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