Pascal Brault - Reactive molecular dynamics simulations of H2 production and conversion
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Since H2 production andconversion efficiencies can be improved and monitored at the molecular scale,reactive molecular dynamics simulations (rMDS) are expected to be of greatpromise for understanding associated basic mechanisms. Basically, rMDS is atechnique aiming at solving full trajectories of a set of atoms, molecules,nanoparticles, with the only ingredient of force fields driving interactionsbetween relevant species.
Due to the recent growth of improved andreactive force fields such as ReaxFF and COMB3 families, it become possible toaddress complicated reactive process such as H2 production andconversion from various sources. Moreover, these force fields are includingvariable charges and thus electrochemical processes such as electron transfersbecome tractable by rMDS.
The present talk will review the workscarried out on both production and conversion of H2. This will covera broad range of mechanisms such as H2 production from watersplitting, aluminium water interactions, PEM electrolysis as well nanocatalystsfor 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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