Iron powder is a new promising high-energy density, CO2-free energy carrier. When iron particles are combusted, heat and power are generated. The combustion products, iron oxides, are recovered and converted back into iron using green hydrogen. Contrary to other storage and conversion concepts, iron powders are simple to store at large scale, safe to handle and transportable. CIRCL focuses on dedicated experiments and advanced numerical simulations of the regeneration of the iron oxides back to iron in a fluidized bed using green hydrogen. This will enable future scale-up to industrial size applications of the metal energy storage and conversion system.

Successful periodic DFT calculations have long been applied to obtain understanding of complex reaction mechanisms of catalytic reactions and have long been the default method of applied quantum chemical chemistry in catalysis. Recent advances in computational methods enabled the use of new approaches to study complex reaction pathways. This is particularly important as it has been recognized that the standard DFT approaches may fail for reaction mechanisms with a highly complex potential energy surface. The complexity of the energy surfaces of reactions increase further when they occur at high temperatures. The Free energy surface then substantially differs from the potential energy surface. Besides the complexity related to the shape of the potential energy surface, the electronic structure is another challenge for DFT. This proposal therefore aims at applying advanced quantum chemical methodologies that go beyond the default and static DFT to evaluate the effects of complex reaction paths and electronic structures on important catalytic systems. These advanced methods will provide new insights into the fundamentals governing zeolite catalyzed reactions and will aid in designing new catalysts. The free energy surfaces of reactions catalyzed by zeolites to be studied in this proposal are constructed with the use of both ab-initio molecular dynamics and ab-initio molecular metadynamics for catalytic reactions such as glucose-to-fructose isomerization, the Diels-Alder cycloaddition/dehydration of furanic-compounds with alkenes and the protolytic alkane cracking. The last reaction mechanism is to be studied with the use of multireference electronic structure calculations necessary to obtain insight into the electronic structure effects in the methane to methanol oxidation reaction.