Low-temperature oxidation of hexagonal boron nitride during oxidative dehydrogenation reactions

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F25%3A00637308" target="_blank" >RIV/61388963:_____/25:00637308 - isvavai.cz</a>
Alternative codes found
RIV/00216275:25310/25:39923095
Result on the web
<a href="https://doi.org/10.1038/s41598-025-05681-y" target="_blank" >https://doi.org/10.1038/s41598-025-05681-y</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1038/s41598-025-05681-y" target="_blank" >10.1038/s41598-025-05681-y</a>

Result language
angličtina
Original language name
Low-temperature oxidation of hexagonal boron nitride during oxidative dehydrogenation reactions
Original language description
The low-temperature oxidation of hexagonal boron nitride (h-BN) during oxidative dehydrogenation of propane (ODHP) is investigated using a combination of experimental techniques and theoretical modeling. This study explores the role of gas-phase radicals, such as n-propyl and hydroxyl radicals, in initiating the oxidation process, leading to the formation of oxygen-functionalized h-BN edges. Using ab initio molecular dynamics (AIMD) and density functional theory (DFT) calculations, we reveal the mechanism of h-BN oxidation, including hydrogen abstraction, molecular oxygen adsorption, and nitrogen oxide desorption. Experimental results confirm that oxidation occurs only in the presence of both oxygen and propane, demonstrating a critical dependence on reactor geometry on gas-phase radical generation. The oxidation process leads to the incorporation of oxygen into h-BN, forming boron oxyhydroxide phases that influence catalytic activity. These findings provide new insights into h-BN behavior under ODHP conditions and offer guidance for optimizing boron-based catalysts for selective alkane dehydrogenation.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10403 - Physical chemistry

Project
<a href="/en/project/GA22-23120S" target="_blank" >GA22-23120S: Boron-containing catalysts for alkanes oxidative dehydrogenation</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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