112CO2 - Simulation assisted steps in research and technology in the hydrogen ecosystem

112CO2 is an EU H2020 Future and Emerging Technologies (FET) project (H2020-EIC-FETPROACT-2019 GA no. 952219), renamed into Pathfinder within Horizon Europe and now part of the portfolio of the recently established European Innovation Council (EIC) funding schemes. FET (and Pathfinder) are projects starting from TRL 1-2 and finishing at TRL 3-4; they are meant to explore the applicative potential of fundamental research ideas. Concerning 112CO2, the objective is to promote the methane splitting process into COx-free hydrogen and graphitic carbon with high added-value. 112CO2 project aims at developing a low temperature methane splitting Ni-based catalyst, easy to regenerate and very active, and stable for at least 10 000 h. Why methane splitting technology to obtain cost-competitive hydrogen? This is to ease the clean energy transition at the core of EU objectives: methane is an abundant fossil fuel that is easier to transport and to distribute than hydrogen (using the existent natural gas infrastructure networks); if biomethane is used, negative CO2 footprint hydrogen is produced. Moreover, methane can be produced by several renewable sources (e.g., solar energy), and valorizing byproducts of other industries (e.g., bioCO2 contained in biogas). The vision is that one can transport biomethane locally, to some suitably large geographical area for which it is economically relevant to split it into hydrogen for the decentralized applications.

The methane splitting reaction at low-temperatures, bringing to different byproducts (e.g., carbon nanotubes, graphenic sheets, amorphous carbon, etc), and the problem of catalyst deactivation/regeneration are difficult, if not impossible, to investigate experimentaly, or without a suitable combination of simulations and experiments. Thus, simulations are key in this context and, more in general, in the study of industrially-relevant chemical processes. We identified several challenges: i) techniques for rare events to study chemical reactions, ii) computing accurate interatomic interaction at an affordable computational cost, iii) the modeling of processes in electronic excited states, for, e.g., photo-assisted reactions. This is what we want to discuss in this webinar. The webinar is addressed to non-specialists in the field of simulations, thus it is key to identify the main issues and explain, with a language accessible to experimentalist and engineers, challenges that have been already addressed and those that are still open.