| Grant number: | 17/10292-0 |
| Support Opportunities: | Research Grants - Young Investigators Grants |
| Start date: | August 01, 2018 |
| End date: | July 31, 2024 |
| Field of knowledge: | Physical Sciences and Mathematics - Physics - Condensed Matter Physics |
| Agreement: | Max Planck Society for the Advancement of Science |
| Principal Investigator: | Luana Sucupira Pedroza |
| Grantee: | Luana Sucupira Pedroza |
| Principal researcher abroad: | Mariana Rossi Carvalho |
| Institution abroad: | Max Planck Society, Berlin, Germany |
| Host Institution: | Instituto de Física (IF). Universidade de São Paulo (USP). São Paulo , SP, Brazil |
| Associated researchers: | Alexandre Reily Rocha |
| Associated scholarship(s): | 22/08883-8 - Quantum mechanics/molecular mechanics simulation of water/metal interfaces,
BP.IC 22/02351-4 - Quantum effects for water molecules absorbed at metallic surfaces, BP.MS 20/16593-4 - Ab initio molecular dynamics of water/metal interfaces, BP.MS 20/09011-9 - Theoretical modeling of electrochemical interface, BP.PD |
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)
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