Ressource pédagogique : Pascal Brault - Reactive molecular dynamics simulations of H2 production and conversion

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Since H2 production and conversion efficiencies can be improved and monitored at the molecular scale, reactive molecular dynamics simulations (rMDS) are expected to be of great promise for understanding associated basic mechanisms. Basically, rMDS is a technique aiming at solving full trajectories of a set of atoms, molecules, nanoparticles, with the only ingredient of force fields driving interactions between relevant species.   Due to the recent growth of improved and reactive force fields such as ReaxFF and COMB3 families, it become possible to address complicated reactive process such as H2 production and conversion from various sources. Moreover, these force fields are including variable charges and thus electrochemical processes such as electron transfers become tractable by rMDS. The present talk will review the works carried out on both production and conversion of H2. This will cover a broad range of mechanisms such as H2 production from water splitting, aluminium water interactions, PEM electrolysis as well nanocatalysts for PEM fuel cells, oxygen reduction reactions, etc. In all cases, the frame, performances and limitations of the simulations will be addressed.

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• Chimie et sciences connexes (540)

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