Finlands Akademi
Sökande / Kontakt person Honkala, Karoliina
Organisation Jyväskylä universitet
Projektets titel Catalytic and electrocatalytic oxidation of biomass-derived polyols at the liquid-solid interfaces
Beslutnr 317739
Beslutsdatum 18.06.2018
Finansierings period 01.09.2018 - 31.08.2022
Finansiering 486 492
WebFOCUS Report
Beskrivning av projektet
Understanding selectivity in catalytic transformations is pivotal for efficient utilization of biomass resources, since it allows us to prepare catalytic materials which are more efficient and produce less unwanted byproducts. This computational project focuses on selective heterogeneous and electro-oxidation of polyalcohols at the interface between solvent and a transition metal catalyst. The methodology comprises density functional theory calculations, microkinetic analyses and Kinetic Monte Carlo modeling under realistic reaction conditions. Based on atomic-level understanding on elementary steps and the role of reaction conditions, we seek for a set of fundamental descriptors that control activity and selectivity in (electro)oxidation and permit the development improved catalytic materials.