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

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/00216275:25310/25:39923095

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/GA22-23120S" target="_blank" >GA22-23120S: Katalyzátory pro oxidativní dehydrogenaci alkanů na bázi bóru</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2025

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Scientific Reports

ISSN

2045-2322

e-ISSN

2045-2322

Svazek periodika

15

Číslo periodika v rámci svazku

July

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

9

Strana od-do

22879

Kód UT WoS článku

001522988200005

EID výsledku v databázi Scopus

2-s2.0-105009548568