20.500.12556/RUL-148283 Mechanistic reaction micro-kinetics-based structure–activity relationships for palmitic acid hydrodeoxygenation over NiMoS$_x$/Al$_2$O$_3$ catalysts The kinetics of palmitic acid hydro-deoxygenation over sulfided NiMo/γ-Al$_2$O$_3$ have been described, including the gas–liquid–solid mass transport/surface chemistry in a magnetically-stirred batch reactor via temperature (225–275 °C), hydrogen pressure (30–70 bar) and catalyst loading (0.1–0.4 g) variation. Intermediates, the hexadecanol and palmityl palmitate, have been probed for a deeper physical understanding of mechanisms. Rates were used to show the impact of the continuum H$_2$ thermodynamic phenomena, availability and coverages on the selectivity among the direct hydrogenation, hydrogenolysis and decarbonylation reactions through the role of H$^•$ formation dependent and independent changes. The system was reduced to 11 catalytic transformation steps, including 8 different molecular species, present in medium. Sequence is simulated to happen on the calculated functional number of active site structures, the activity of which was averaged, while the activation of H$_2$ was supposed to initiate independently. The results of model integrate parameters, such as energies, constants and performance. Process was highly temperature-related, while H$_2$ presence expressed linearly. Phases were characterized with temperature-programmed desorption analysis, coupled with mass spectrometry (TPD–MS) technique, transmission- (TEM), scanning electron microscopy (SEM), X-ray powder diffraction (XRD). kinetics hydrodeoxygenation fatty acids mechanisms of hydrodeoxygenation kataliza katalizatorji palmitinska kislina elektronska mikroskopija true false true Angleški jezik Slovenski jezik Članek v reviji 2023-08-09 14:46:16 2023-08-09 14:46:18 2023-08-10 03:36:57 0000-00-00 00:00:00 2023 0 0 15 str. Vol. 467, art. 143425 1 Jul. 2023 0000-00-00 Zaloznikova Objavljeno NiDoloceno 0000-00-00 0000-00-00 0000-00-00 544.3/.4 1873-3212 10.1016/j.cej.2023.143425 156074243 1-s2.0-S1385894723021563-main.pdf 1-s2.0-S1385894723021563-main.pdf 1 9662871CCD6217CE24EA61CB43208DD1 566729d6e1aa2ef7e3b05c951794b4d751ebc4b258f83d8a5f1a3ed39db71cac efaff803-36b2-11ee-aeaf-00155dcfd717 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=172372 https://www.sciencedirect.com/science/article/pii/S1385894723021563 1 b4cedb79-36b2-11ee-aeaf-00155dcfd717 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=172371 Fakulteta za kemijo in kemijsko tehnologijo 0 0 0