Linking ab initio density functional theory with modelling reaction microkinetics to understand catalytic fatty acids hydro-deoxygenation intermediate species selectivityŽula, Matej (Avtor) Kovačič, Žan (Avtor) Bačar, Vid (Avtor) Mazur, Michal (Avtor) Huš, Matej (Avtor) Likozar, Blaž (Avtor) catalysiscatalystscatalytic reactionsfatty acidsdensity functional theoryDFTCatalyst 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.20242024-12-09 12:07:37Članek v reviji165587UDK: 544.3/.4ISSN pri članku: 1873-3212DOI: 10.1016/j.cej.2024.156348COBISS_ID: 218158851sl