In physical chemistry, chemical phenomena are explained with the help of physical theories, mathematical models, and computational techniques. My own field of research, computational catalysis, is a subfield of physical chemistry. I defended my doctoral dissertation at the Department of Chemistry at the University of Jyväskylä in 2020, after which I spent two and a half years at the Department of Physics at Chalmers University of Technology as a postdoctoral researcher in Sweden. After my postdoc years, I returned to the Department of Chemistry at the University of Jyväskylä, where I worked as a university lecturer in 2023-2024 and as an Academy Research Fellow since 2024.
In my current research project funded by the Research Council of Finland, I study the catalytic hydrogen treatment of lignin. Replacing fossil-based raw materials is one of the major challenges facing the chemical industry. Lignin is a biopolymer contained in wood and a promising renewable raw material. ‘Kraft lignin’, on the other hand, is a side stream of the paper industry, which is mainly burned for energy. Treating kraft lignin with hydrogen using a suitable catalyst could enable the chemical conversion of biomass into valuable chemicals. However, the process is not yet practical, and its development requires experimental and computational understanding.
The aim is to describe how the hydrogen treatment of lignin proceeds at the atomic level using computational modeling, for which I use methods based on density functional theory (DFT) and microkinetic modeling (MKM). Demanding electronic structure calculations are performed with the supercomputers of the Finnish CSC – IT Center for Science. The in-depth understanding of the reaction gained from this enables the development of new catalysts for the utilization of biomass. “