Innovative microkinetic modelling-supported structure–activity analysis of Ni/ZSM-5 during vapor-phase hydrogenation of levulinic acidVu, Hue-Tong (Avtor) Lavrič, Žan (Avtor) Kostyniuk, Andrii (Avtor) Dražić, Goran (Avtor) Grilc, Miha (Avtor) Likozar, Blaž (Avtor) Zabukovec Logar, Nataša (Avtor) Djinović, Petar (Avtor) Novak Tušar, Nataša (Avtor) property–activity relationshipNi/ZSM-5levulinic acid vapor-phase hydrogenationmicrokinetic modelingproduct distributionThe 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.20242024-07-25 10:36:32Članek v reviji159799UDK: 544.3/.4ISSN pri članku: 1873-3212DOI: 10.1016/j.cej.2024.153456COBISS_ID: 202339587sl