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Oliviero Andreussi1

1, University of North Texas, Denton, Texas, United States

Continuum models of solvation have played a crucial role in quantum chemistry simulations and are now starting to be popular for the computational characterization of solvated, possibly electrified, interfaces. Some recent advances in the field have opened the possibility of modeling heterogeneous catalysis and electrochemistry in a first-principles-based framework, where the multiscale nature of the developed approaches provides a significant reduction of the computational burden while retaining a good accuracy. Nonetheless, extending continuum approaches to condensed-matter simulations present some non-trivial issues, related to the complexity of the electrostatic problem in charged two-dimensional interfaces and to the open structure of many crystalline substrates. Here we will present some of our recently proposed approaches to overcome these limitations, in particular focusing on a hierarchy of approaches and algorithms to describe the electrochemical diffuse layer. Moreover, handling environment (solvent and electrolyte) effects through the continuum embedding allows us to exploit a more rigorous grand canonical approach to study the thermodynamic properties of electrochemical interfaces, thus overcoming some possible limitations of the computational-hydrogen electrode (CHE) technique. Applications to noble metal (electro-)catalysis and beyond will be presented.

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