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<title><string language="fre"><![CDATA[Pascal Brault - Reactive molecular dynamics simulations of H2 production and conversion]]></string></title>
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<string language="fre"><![CDATA[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.]]></string></description>
<keyword><string language="fre"><![CDATA[Solar driven energy conversion]]></string></keyword><keyword><string language="fre"><![CDATA[Photoelectrochemical water splitting]]></string></keyword><keyword><string language="fre"><![CDATA[Green processes for H2 production]]></string></keyword>
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<date><dateTime>2021-06-17</dateTime></date>
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