Unconventional low temperature decomposition of a saturated hydrocarbon over atomically-dispersed titanium-aluminum-boron catalyst

Souvick Biswas, Jack Cokas, Winston Gee, Dababrata Paul, Nureshan Dias, Harry W. T. Morgan, Matthew T. Finn, Bethany M. Hudak, Perrin M. Godbold, Christopher A. Klug, Albert Epshteyn (), Anastassia N. Alexandrova (), Musahid Ahmed () and Ralf I. Kaiser ()
Additional contact information
Souvick Biswas: University of Hawaii at Manoa
Jack Cokas: University of California, Los Angeles
Winston Gee: University of California, Los Angeles
Dababrata Paul: University of Hawaii at Manoa
Nureshan Dias: Lawrence Berkeley National Laboratory
Harry W. T. Morgan: University of California, Los Angeles
Matthew T. Finn: U.S. Naval Research Laboratory
Bethany M. Hudak: U.S. Naval Research Laboratory
Perrin M. Godbold: U.S. Naval Research Laboratory
Christopher A. Klug: U.S. Naval Research Laboratory
Albert Epshteyn: U.S. Naval Research Laboratory
Anastassia N. Alexandrova: University of California, Los Angeles
Musahid Ahmed: Lawrence Berkeley National Laboratory
Ralf I. Kaiser: University of Hawaii at Manoa

Nature Communications, 2025, vol. 16, issue 1, 1-13

Abstract: Abstract Sonochemically-synthesized atomically-dispersed titanium-aluminum-boron nanopowder (TiAlB NP) exhibits a remarkable low-temperature catalytic activation of aliphatic C-H bonds at 750 K followed by C-C bond activation thus emerging as a potent low-cost alternative to expensive platinum group metals. Here, the model saturated hydrocarbon, exo-tetrahydrodicyclopentadiene (C10H16), undergoes catalytic decomposition on TiAlB NPs in a chemical microreactor to produce 1,3-cyclopentadiene (c-C5H6), cyclopentene (c-C5H8), and molecular hydrogen (H2) as detected in situ via isomer-selective, single-photon ionization time-of-flight mass spectrometry. Extensive electronic structure theory calculations on model clusters of the catalyst decode a unique synergy among the atomic constituents of the catalyst and chemical bonding in this stepwise, retro Diels Alder reaction: Ti, although insensitive to C-H activation in its metallic state, initiates the catalysis via chemisorption of the hydrocarbon, adjacent B centers readily abstract hydrogen atoms and store them during the catalytic cycle, while Al stabilizes the catalyst structure yet providing space for critical docking sites for the departing hydrocarbons.

Date: 2025
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DOI: 10.1038/s41467-025-62112-2

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