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Atomistic simulations of electrochemistry

Grant number: 17/10292-0
Support type:Research Grants - Young Investigators Grants
Duration: August 01, 2018 - July 31, 2023
Field of knowledge:Physical Sciences and Mathematics - Physics
Cooperation agreement: Max Planck Society for the Advancement of Science
Principal Investigator:Luana Sucupira Pedroza
Grantee:Luana Sucupira Pedroza
Principal investigator abroad: Mariana Rossi Carvalho
Institution abroad: Max Planck Society, Berlin, Germany
Home Institution: Centro de Ciências Naturais e Humanas (CCNH). Universidade Federal do ABC (UFABC). Ministério da Educação (Brasil). Santo André , SP, Brazil
Assoc. researchers:Alexandre Reily Rocha

Abstract

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)

Articles published in Agência FAPESP about the research grant
Research conducted by Brazil-Germany cooperation seeks to understand electrochemical reactions 
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