A Mechanistic Study on Morphology and Performance of Aluminium-Doped Iron Oxides for Ketonisation Reaction

Iron oxides are promising catalysts for the ketonization reaction, a key process for upgrading biomass-derived bio-oil into more stable and energy-dense fuels. This thesis integrates experimental studies with computational approaches, including first-principles calculations, machine learning, and Monte Carlo simulations, to uncover the reaction mechanism and establish design principles for enhancing the catalytic performance of iron oxides. The insights gained from this work contribute to the development of cleaner and more sustainable energy solutions.