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Continuum approaches in electrochemistry

Mercoledi 26 giugno 2019, ore 15.00, aula Seminari, terzo piano, edificio Fisica, Dipartimento FIM, Modena.

Relatore: Prof. Oliviero Andreussi (Department of Physics, University of North Texas, Denton, TX, USA)

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. These recent advances 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. 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 (quantum-environ), will be reviewed.
Applications to the study of environment effects in electrocatalysis, such as in the oxygen and CO2 reduction reactions on noble metal surfaces and clusters, will be presented.

Host: Stefano Corni stefano.corni@unipd.it - Andrea Ferretti andrea.ferretti@nano.cnr.it

[Ultimo aggiornamento: 01/04/2021 12:03:51]