Support‐Driven Acidity and Interfacial Effects in Mo 2 C Catalysts for Glycerol Hydrodeoxygenation to LPG

ABSTRACT This study explores the hydrodeoxygenation (HDO) of glycerol into liquid petroleum gas (LPG) compounds using Mo 2 C nanoparticles supported on Nb 2 O 5 , γ‐Al 2 O 3 , and TiO 2 . These supports were selected due to their differing acidity levels, which significantly influenced their catalytic behavior. Theoretical calculations using density functional tight binding methods provided insights and were linked to the catalytic activity, as they influence the adsorption and electron transfer capabilities of the Mo 2 C surface. In the catalytic testing, Mo 2 C/Nb 2 O 5 outperformed other catalysts, showing a lower energy barrier for acetol formation—a key intermediate in the glycerol HDO pathway. Such a catalyst's superior activity was also attributed to its higher Mo 4 + /Mo 5 + ratios, which favor deoxygenation pathways. The study further optimized the reaction conditions, such as hydrogen partial pressure, temperature, and glycerol concentration, to maximize the yield of LPG compounds; these conditions facilitated more effective deoxygenation, resulting in reduced oxygenate content and a higher overall yield of LPG compounds.