Authors
Akhilesh Sharma, Srestha Dutta Choudhury, Puneet Gupta
Published in
Chemistry (Weinheim an der Bergstrasse, Germany). Pages e71795. Oct 14, 2026. Epub Oct 14, 2026.
Abstract
Recently, boron-based catalysts have gained significant attention for the oxidative dehydrogenation of propane into propene and ethene. In this study, we present an electronic-level understanding of propane oxidation via a triplet dioxygen molecule over liquid boron oxide motifs, including cyclic B-O-B sites (8-, 6-, and 4-membered rings) and edge B-OH and B-B sites. Our computations reveal that cyclic B-O-B and edge B-OH motifs exhibit higher activation barriers for C3H6 (55-71 kcal mol-1) and C2H4 (80-95 kcal mol-1) formation. In contrast, the B-B site requires the lowest barrier among all sites. Orbital analysis reveals that 3O2 activation at cyclic B-O-B sites proceeds via an electron transfer from O(2p) orbital into the antibonding orbitals of 3O2. Over edge B-OH sites, the σ(O-H) bonding orbital facilitates 3O2 activation. At the B-B site, the σ(B-B) bonding orbital transfers an electron into the antibonding orbital of 3O2. Furthermore, transfer of an electron from the σ(C-H) of C3H8 to another antibonding orbital of 3O2, leading to the generation of C3H7 radical. C2H4 formation over the B-B site has the lowest barrier, arising from the least strained seven-membered ring and the simultaneous cleavage of σ(C-C) and σ(C-O) bonds. This study underscores the industrial potential of boron-based catalysts.
PMID:
42870758
Bibliographic data and abstract were imported from PubMed on 14 Oct 2026.
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