Modelling-guided design of catalysts for a retrofittable catalytic solution to decrease the CO2 intensity of propane dehydrogenation through coupled CO2 to CO conversion
Propylene is one of the key building blocks for the chemical industry, but divergent evolutions in the industry have given rise to the so-called “propylene gap”. To bridge this gap, on-purpose propylene production has been coming online. However, the on-purpose production is energy intensive and results in significant CO2 emissions. To reduce their CO2 intensity, a modification to existing plants is proposed that introduces oxidative dehydrogenation of propene (ODHP) coupled to CO2 conversion to CO through innovative catalysis.
In a materials screening performed by the collaborating group of prof. Michiel Dusselier (KU Leuven), we found that V-CHA materials with particularly targeted properties are highly active and selective for this reaction. However, the molecular fundamentals of the mechanism and the catalyst are unknown. To develop and design the improved catalysts, in depth research is required. This involves mechanistic testing, spectroscopic characterization, and general hypothesis testing on synthesis – structure – activity relations. Several PhD students and post-docs, both at KU Leuven and UGent will work together on this challenge.
In your PhD research you will tackle the computational catalysis side of the research, evaluating relevant cluster models of vanadium catalysts (on zeolite or other supports) and investigating possible avenues for in silico catalyst design. You will investigate appropriate catalyst structures, reaction intermediates, and mechanisms, and support the characterization efforts of your colleagues through simulations. Your work will start from an ongoing thesis project that explores appropriate computational methodologies for investigating vanadium catalysts. Several levels of theory will likely be needed, depending on the research question, and you will build expertise on advanced computational catalysis methods.
• Under the supervision of a professor and a postdoc researcher in the team, you will prepare a PhD dissertation over a duration of about 4 years. In these 4 years you publish and present results both at international conferences and in scientific journals.
• You will investigate structure-reactivity relationships for the CO2-ODHP reaction using advanced computational catalysis tools.
• You will support the interpretation of experimental results obtained by your project colleagues at KU Leuven and at UGent
• You will assist the research group with limited educational tasks in topics related to your research.