Mechanistic reaction micro-kinetics-based structure–activity relationships for palmitic acid hydrodeoxygenation over NiMoS$_x$/Al$_2$O$_3$ catalysts

Žula, Matej (avtor), Grilc, Miha (avtor), Likozar, Blaž (avtor)

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).

• Jezik: Angleški jezik
• Ključne besede: kinetics, hydrodeoxygenation, fatty acids, mechanisms of hydrodeoxygenation
• Vrsta gradiva: Članek v reviji
• Tipologija: 1.01 - Izvirni znanstveni članek
• Organizacija: FKKT - Fakulteta za kemijo in kemijsko tehnologijo
• Status publikacije: Objavljeno
• Različica publikacije: Objavljena publikacija
• Leto izida: 2023
• Št. strani: 15 str.
• Številčenje: Vol. 467, art. 143425
• PID: 20.500.12556/RUL-148283
• UDK: 544.3/.4
• ISSN pri članku: 1873-3212
• DOI: 10.1016/j.cej.2023.143425
• COBISS.SI-ID: 156074243
• Datum objave v RUL: 09.08.2023

Gradivo je del revije

• Naslov: Chemical engineering journal
• Založnik: Elsevier
• ISSN: 1873-3212
• COBISS.SI-ID: 23123973

Licence

• Licenca: CC BY-NC-ND 4.0, Creative Commons Priznanje avtorstva-Nekomercialno-Brez predelav 4.0 Mednarodna
• Povezava: http://creativecommons.org/licenses/by-nc-nd/4.0/deed.sl
• Opis: Najbolj omejujoča licenca Creative Commons. Uporabniki lahko prenesejo in delijo delo v nekomercialne namene in ga ne smejo uporabiti za nobene druge namene.

Sekundarni jezik

• Jezik: Slovenski jezik
• Ključne besede: kataliza, katalizatorji, palmitinska kislina, elektronska mikroskopija