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Low-temperature oxidation of hexagonal boron nitride during oxidative dehydrogenation reactions
Authors: Sajad Mehran | Knotková Kateřina | Bulánek Roman | Bludsky Ota | Rubeš Miroslav
Year: 2025
Type of publication: článek v odborném periodiku
Name of source: Scientific Reports
Publisher name: Nature Publishing Group
Place: London
Page from-to: 22879
Titles:
Language Name Abstract Keywords
cze Oxidace hexagonálního nitridu boru za nízkých teplot během oxidativně dehydrogenačních reakcí Nízkoteplotní oxidace hexagonálního nitridu boru (h-BN) během oxidativní dehydrogenace propanu (ODHP) je zkoumána pomocí kombinace experimentálních technik a teoretického modelování. Tato studie zkoumá roli radikálů v plynné fázi, jako jsou n-propylové a hydroxylové radikály, při iniciaci oxidačního procesu, což vede k tvorbě kyslíkem funkcionalizovaných h-BN konců. Pomocí výpočtů molekulární dynamiky ab initio (AIMD) a teorie funkcionálu hustoty (DFT) odhalujeme mechanismus oxidace h-BN, včetně abstrakce vodíku, adsorpce molekulárního kyslíku a desorpce oxidů dusíku. nitrid boru; oxidativní dehydrogenace; Ab initio molekulární dynamika; reakční mechanismus
eng Low-temperature oxidation of hexagonal boron nitride during oxidative dehydrogenation reactions 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. Boron nitride; Oxidative dehydrogenation; Ab initio molecular dynamics; Reaction mechanism

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