20.500.12556/RUL-159799 Innovative microkinetic modelling-supported structure–activity analysis of Ni/ZSM-5 during vapor-phase hydrogenation of levulinic acid The study examines Ni/ZSM-5 catalysts in vapor phase hydrogenation of levulinic acid (LA) under continuous flow conditions (ambient pressure, 210–250 °C). Advanced characterization revealed the interplay between Al and Ni. This was further reinforced by new approach of microkinetic modeling, which demonstrates a pioneering work on mathematical description of pulse H2 sorption, TPD kinetics, DRIFT-supported determination of sorption energy barriers and (de)sorption kinetics. The Ni/ZSM-5 (3.7 wt.% Ni, Si/Al = 28) emerged as the optimal choice for obtaining γ-valerolactone (GVL) as the desired product. Al-rich catalysts with high acid site amounts and low metallic Ni active site concentrations favored esterification, reducing hydrogenation activity, and impeding further hydrogenation of GVL to pentanoic/valeric acid (PA). To enhance PA formation, Ni/ZSM-5 (4 wt.% Ni, Si/Al = 750) with a high Si/Al ratio, was identified as crucial. The combination of described experiments and modelling is demonstrated beneficial for insightful investigation of the structure–activity relationship of Ni/ZSM5 or any other mono/bi-functional catalysts. property–activity relationship Ni/ZSM-5 levulinic acid vapor-phase hydrogenation microkinetic modeling product distribution kataliza katalizatorji mikrokinetično modeliranje levulinska kislina true false true Angleški jezik Slovenski jezik Članek v reviji 2024-07-25 10:36:32 2024-07-25 10:36:33 2024-07-27 03:27:00 0000-00-00 00:00:00 2024 0 0 14 str. art. 153456 Vol. 495 1 Sep. 2024 0000-00-00 Zaloznikova Objavljeno NiDoloceno 0000-00-00 0000-00-00 0000-00-00 544.3/.4 1873-3212 10.1016/j.cej.2024.153456 202339587 1-s2.0-S1385894724049453-main.pdf 1-s2.0-S1385894724049453-main.pdf 1 3E806EC97EBD0193CD474C376C3D0C04 3247303e0fe9bccb733986a1daafbf70c6450be1cd6591a8861221e327ac9232 2c107a60-4a61-11ef-8f74-0050569b8976 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=188007 https://www.sciencedirect.com/science/article/pii/S1385894724049453 0 e86b9a31-4a60-11ef-8f74-0050569b8976 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=188006 Fakulteta za kemijo in kemijsko tehnologijo 0 0 0