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In this work, we examine metal electrode-ionomer electrolyte systems at highvoltage / negative surface charge and at high pH to assess factors thatinfluence hydrogen production efficiency. We simulate the hydrogen evolutionelectrode interface investigated experimentally in Bates et al., Journal ofPhysical Chemistry C, 2015 using a combination of first principles calculationsand classical molecular dynamics. With this detailed molecular information, weexplore the hypotheses posed in Bates et al. In particular we examine theresponse of the system to increased bias voltage and oxide coverage in terms ofthe potential profile, changes in solvation and species concentrations awayfrom the electrode, surface concentrations, and orientation of water atreactive surface sites. We discuss this response in the context of hydrogenproduction.

Insight into hydrogen production through molecular simulation of an electrode-ionomer electrolyte system