Scientific Project Description

The selective oxidation of methane (CH4) into methanol (CH3OH) with O2 is one of the dream reactions in heterogeneous catalysis. Yet CH4 activation is a great scientific challenge. Both molecules are key for a more sustainable chemicals market, according to EU roadmaps, the Green Deal and UN SDGs. Bio-CH4 (as from biogas) is a key sustainable C-source, while CH3OH is an essential precursor for olefins, solvents, drug synthesis, and building block for materials or chemicals. Enzymes activate CH4 at room temperature in the liquid phase. However, their translation into commercial reactors (preferably in gas phase and flow) is a huge challenge, requiring robust solid catalysts without impinging on biological functions. MOFs in DEMO will mimic enzyme moieties (as from methane monooxygenases) in well-ordered structures, targeting larger CH3OH productivity than enzymes.

The discovery of materials integrating diverse features is complex and demands compatibility. C2-C4 alkanes will be first used as probe molecules to gather the basic knowledge in material design and testing. This will be then integrated into more challenging alkanes (C1, CH4), reaching DEMO´s impact. Catalyst discovery will be accelerated using the computation and experiment power of Machine Learning (ML) and high-throughput engineering (HTE). DEMO follows a logical pathway: discover new enzyme → tailored grafting of enzyme sub-units on MOFs → design of new enzyme-mimicking MOFs. This will narrow catalyst candidates for in-situ spectroscopy and ab initio modelling, allowing to iterate into new optimisation via pore solvation using gaseous reactants, contributing to lower mass-transfer restrictions and to a feasible scaling-up.