In order to elucidate detailed mechanisms of reactions on electrode surfaces and identify composition-activity relationships, we have employed quantum mechanics-based atomistic models including transition states, solvation and controlled-electrochemical potential simulations.  We have lately determined mechanisms for the reduction of protons on various sites on MoS<sub>2</sub> and for water oxidation on IrO<sub>2</sub> facets.  Using such reactions and benchmarking studies as illustrations, we will discuss the consequences of technical choices required by these simulations: e.g. density functionals, continuum solvation models, explicit solvation, the chemical potential of electrons and protons relative to vacuum.

Computational methods for the determination of electrocatalytic mechanisms

2019 Spring National Meeting

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