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Atomistic simulations of electrochemistry


Controlling chemical reactions to obtain energy in a more efficient way is challenging since electrochemical reactions take place at a solid/liquid interface. And there is little understanding of the heterogenous interfaces at a microscopic level, both experimentally as from a theoretical perspective. The progress in atomistic simulations, with the development of methodologies and the increase in computational power, have an important role in the advancement of this so called ab initio electrochemistry. This will allow for quantitative predictions, and thus material specific design. In this project, we will study in detail the structure and dynamics of aqueous electrolytes at metallic interfaces including nuclear quantum effects and taking into account the effect of the electrode potential, in the presence of an external bias potential applied to the electrodes. This will be accomplished developing a new computational state-of-the-art framework based on ab initio methodologies, such as Density Functional Theory (DFT), non-equilibrium Green's functions methods (NEGF) and Path Integral Molecular Dynamic (PIMD) formalism. In this way, we will have a better and more detailed description of the water/metal interface, allowing to predict the correspondence between the macroscopic voltage and the microscopic interfacial charge(re)distribution in electrochemical fuel cells. This project will entail a strong collaboration between experimental and theoretical groups both in the State of São Paulo and the Fritz Haber Institute of the Max Planck Society in Berlin. (AU)

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Scientific publications
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
MUKIM, S.; AMORIM, F. P.; ROCHA, A. R.; MUNIZ, R. B.; LEWENKOPF, C.; FERREIRA, M. S. Disorder information from conductance: A quantum inverse problem. Physical Review B, v. 102, n. 7 AUG 5 2020. Web of Science Citations: 0.

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