20.500.12556/RUL-165587 Linking ab initio density functional theory with modelling reaction microkinetics to understand catalytic fatty acids hydro-deoxygenation intermediate species selectivity 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. catalysis catalysts catalytic reactions fatty acids density functional theory DFT kataliza katalizatorji reakcije kisline DFT true false true Angleški jezik Slovenski jezik Članek v reviji 2024-12-09 12:07:37 2024-12-09 12:07:39 2024-12-10 03:54:26 0000-00-00 00:00:00 2024 0 0 10 str. art. 156348 Vol. 499 1 Nov. 2024 0000-00-00 Zaloznikova Objavljeno NiDoloceno 0000-00-00 0000-00-00 0000-00-00 544.3/.4 1873-3212 10.1016/j.cej.2024.156348 218158851 1-s2.0-S1385894724078392-main.pdf 1-s2.0-S1385894724078392-main.pdf 1 7301FFA048FA0C9B4C38D131E3D0EEC2 b79a575ef12b457ba9ee3e42d8e7bb73f46fa5cc72dc0c49e9a443589c16dd3f aff7bf81-b61d-11ef-b232-0050569b8976 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=196747 https://www.sciencedirect.com/science/article/pii/S1385894724078392 1 53a7f4fc-b61d-11ef-b232-0050569b8976 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=196746 Fakulteta za kemijo in kemijsko tehnologijo 0 0 0