My expertise is microkinetic modeling of catalytic reactions. Catalysts are materials used to speed up chemical reactions, lower the energy cost and the yield of undesired side-products. How the catalyst modifies the speed, or kinetics, of the chemical process can be investigated computationally with microkinetics modeling.
My current Research Council of Finland funded project ’LUSHcat: Lignin Upgrading with Selective
Hydrotreatment Catalysts’ explores the catalytic hydrotreatment of lignin by
computational methods such as density functional theory and microkinetic modelling. The focus is on the C-C bond cleavage of Kraft lignin model compounds over transition metal sulfide catalysts.
Reactions: Biomass valorization, depolymerization of lignin, hydrodeoxygenation, water-gas shift, methanol synthesis
Materials: metals, alloys and intermetallic compounds, metal oxides, catalyst-support interfaces, single-atom catalysts, transition metal chalcogenides
Methods: Density functional theory, ab-initio thermodynamics, microkinetic modeling
