Continuum and hybrid approaches to model catalysis on wet electrified interfaces

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Abstract

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. Combining continuum and explicit descriptions of the solvent environment allows to further increase the accuracy of these approaches, while maintaining an accessible computational cost. Moreover, the coupling of complex continuum embeddings with computational spectroscopy techniques allows further validation of the methodologies and rationalization of the experiments. This is particularly crucial in light of the recent developments in the field of in operando spectroscopies for the characterization of electrochemical and electrocatalytic systems. Here, the core methodological aspects and the most recent features of these recently developed continuum solvation approaches, as implemented in the ENVIRON library (www.quantum-environ.org), will be reviewed. Applications to the study of environment effects in electrocatalysis, such as the Hydrogen Evolution Reaction and the Peroxide Reduction Reaction on 2D materials, will be presented.