As energy-efficient, and renewable energy carrier, hydrogen plays an important role in the energy transition for reducing greenhouse gas emissions and limit climate changes. However, on the Earth hydrogen is not freely available, it is bound in molecules from which it should be extracted.
Most hydrogen, the so-called "grey hydrogen", is currently obtained by steam reforming of methane that produce large amounts of CO2 as a by-product. An appealing alternative is the use of methane cracking to produce "turquoise hydrogen", where the carbon is in solid form instead of CO2. The present project aims at advancing this process by identifying the catalytic conditions that lead to the formation of H2 and high-quality carbon nanotubes (CNTs). Experimental evidence indicates that by using iron nanoparticles, methane dissociation can result in the formation of CNTs wrapping the particles. This amazing process is still far from being controlled as it happens within a reactor, inaccessible by any experimental probe.
The aim of the present project is to exploit the computational power of LEONARDO to model what happens within the reactor and monitor in real time and understand the atomistic mechanisms that, from the interaction of methane with an iron nanoparticle, lead to the formation of hydrogen and CNTs.
Università di Bologna, Italy;