Nanocatalysis and Molecular Simulation (NCAS)

Nanocatalysis and Molecular Simulation (NCAS) at NANOTEC’s mission is to advance the research and development in nanocatalysis and functional nanomaterials to create new knowledge, process, technology, and innovation towards the transformation to sustainability. NCAS research ranges from fundamental understandings of nanocatalysts on the molecular level via first principles computational approaches, molecular dynamic simulation, hybrid QM/MM simulation, as well as mathematical modelling, to novel process designs from lab-scale to pilot-scale, driven by close collaborations with industries. With our strong team of chemists, physicists, material scientists, and chemical engineers, we are able to approach the research from the theoretical, experimental, and engineering perspectives simultaneously. This allows us to pursue the deep fundamental understandings of our systems while driving the translation of our technologies to our industrial partners.

NCAS has major research efforts in biorefinery, including carbonization and functionalization of biomass to produce active carbon, biomass pretreatment and fractionation, cellulose nanofiber production, and catalytic conversion of biomass derivatives to platform chemicals and fuels. We also actively work on green chemistry processes to reduce greenhouse gases i.e. CO2, NOx, and H2S to useful chemicals, using both conventional thermochemical catalytic approaches and novel approaches such as electrochemical, photochemical, photoelectrochemical, and magnetic-assisted catalytic processes. Our expertise extends to the development of polymeric membrane systems for separation of both gas and liquid phase. Additionally, we actively engage in the theoretical design and experimental development of nanomaterials and systems for energy devices; batteries (Li-ion, Ca-ion, and Na-ion), solar harvesting materials, electrolyzers, and H2 storage.