Computational Design of Electrocatalytic Devices via Continuum Models

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Continuum models of solvation have played a crucial role in the computational characterization of molecules solvated in neutral or electrolyte solutions. Recent advances in the field have extended the capabilities of this class of methods towards the characterization of solvated interfaces, possibly in the presence of an applied electrochemical potential. When combined with computational thermodynamic approaches, continuum models allow to improve the description of electrochemical environments for chemical processes at heterogenous interfaces. This allows a high-throughput characterization of the stability and catalytic activity of materials for electrochemistry and electrocatalysis applications. Moreover, leveraging experimental databases of solvation free energies for different solvents (both neutral organic solvents and room-temperature ionic liquids), these continuum models have shown to be able to describe solvation effects within chemical accuracy and with minimal and transferable empirical parameters. This unlocks the possibility to systematically screen environment effects, thus providing design strategies to optimize electrocatalytic processes and devices. Following an overview of these recent advances, applications of continuum models to the study of environment effects in electrocatalysis, such as for water splitting and recombination reactions on 2D materials, will be presented.