This presentation will discuss an atomic scale perspective of the role of solvation in fundamental chemical reactions involving a charge migration. We will first introduce pros and cons of implicit, explicit, and mixed implicit/explicit solvation models used when studying catalytic reaction mechanisms and then highlight key results from recent benchmarking studies from our group. We will then discuss studies of fundamental aqueous phase hydride transfers that involved local solvent effects and explicit interactions with solvated ions from an electrolyte.  Insights from this work is expected to be relevant for future investigations of electrocatalytic reaction mechanisms.

When and why significant local solvation affects reaction mechanisms involving charge migration

ACS Fall 2021

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