Linking ab initio density functional theory with modelling reaction microkinetics to understand catalytic fatty acids hydro-deoxygenation intermediate species selectivity

Žula, Matej (author), Kovačič, Žan (author), Bačar, Vid (author), Mazur, Michal (author), Huš, Matej (author), Likozar, Blaž (author)

Catalyst surfaces enable the catalytic reactions via binding of substrates and lowering the reaction barriers to obtain the desired products. Separating the binding process from the reaction barriers enables us the understanding of surface properties and enables the reaction engineering strategies such as choice of solvents or functional groups protections. Through the modelling of the hydrodeoxygenation (HDO) of fatty acids, namely Stearic, Oleic, Linoleic, Myristic and Decanoic acid we show why the alkanes are the ideal solvent choice for NiMoS catalyst, why the alcohols side products form, regardless of the kinetic constant indicating fast dehydration, why the aldehydes intermediates are rarely detected and why hydrogenation of double bonds supersedes other kinetics events. We confirm the DFT calculations by integrating them into the kinetic model which confirms that the obtained results are sensible and usable in reaction engineering. The results are supported by the detailed characterization of the NiMoS catalyst.

• Language: English
• Keywords: catalysis, catalysts, catalytic reactions, fatty acids, density functional theory, DFT
• Work type: Article
• Typology: 1.01 - Original Scientific Article
• Organization: FKKT - Faculty of Chemistry and Chemical Technology
• Publication status: Published
• Publication version: Version of Record
• Year: 2024
• Number of pages: 10 str.
• Numbering: Vol. 499, art. 156348
• PID: 20.500.12556/RUL-165587
• UDC: 544.3/.4
• ISSN on article: 1873-3212
• DOI: 10.1016/j.cej.2024.156348
• COBISS.SI-ID: 218158851
• Publication date in RUL: 09.12.2024

Record is a part of a journal

• Title: Chemical engineering journal
• Publisher: Elsevier
• ISSN: 1873-3212
• COBISS.SI-ID: 23123973

Licences

• License: CC BY-NC-ND 4.0, Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International
• Link: http://creativecommons.org/licenses/by-nc-nd/4.0/
• Description: The most restrictive Creative Commons license. This only allows people to download and share the work for no commercial gain and for no other purposes.

Secondary language

• Language: Slovenian
• Keywords: kataliza, katalizatorji, reakcije, kisline, DFT