Tuanan C. Lourenço

TITLE:

Computational Materials Science in the Pursuit of New Energy Storage Materials

ABSTRACT:

The use of energy storage devices is crucial in several parts of the energy transition process, such as in the management of the electric energy produced in renewable green energy sources, i.e. storing the excess produced in high peak moments and supplying the energy in demand moments or replacing fossil fuels in the transport sector. Therefore, to make the energy transition possible, new energy storage device technologies that focus on improving safety, theoretical capacity, lifetime, production costs, and environmental sustainability. However, batteries and supercapacitors are very complex technologies, which are based on the combination of several materials and different physicochemical processes depending on the technology used. For example, sodium-ion batteries (SIBs) are among the most promising post-lithium batteries with respect to production costs. In this technology, the chemical energy results from a redox reaction that occurs during the Na⁺ de-/intercalation process into porous host electrodes. However, the de-/intercalation process is also dependent on the mass transport phenomena within the electrolyte media and several other chemical reactions that occur in the electrode-electrolyte interphase. Computational multiscale approaches have been widely used to deepen our understanding of each of the aforementioned processes and the synergy between them. By combining density functional theory (DFT) calculations, classical molecular dynamics (MD) simulations, and data-mining analysis, it is possible to deepen our understanding of the relationship between the electrolyte atomistic composition, electrochemical stability, and Na⁺ diffusion performance, which may contribute to the rational design of new materials. Furthermore, the join of DFT and MD simulations can also be used in synergy with experimental analysis to provide an atomistic view of the macroscopic observations, helping to identify the reaction mechanism, solid electrolyte interphase formation, and characterize the chemical species present in each stage of battery operation. In this talk, we will present our recent achievements in the investigation of SIBs and Li-O₂ battery materials as well as the computational multiscale strategies used.

BIO:

Dr. Tuanan C. Lourenço holds a doctorate degree in chemistry from the Federal Fluminense University, Brazil (2015-2019). During his doctoral studies he used classical molecular dynamics simulations to investigate the use of ionic liquids and polymers as electrolytes for lithium-ion and lithium-metal batteries. Along his doctoral studies, Dr. Lourenço had the opportunity to conduct part of his studies abroad (University of Notre Dame, USA and University of Uppsala, Sweden). Since 2019 he has worked as postdoctoral researcher at the QTNano group in the São Carlos Institute of Chemistry, University of São Paulo and in the Center for Innovation in New Energies,
Brazil, under the supervision of Prof. Dr. Juarez L. F. Da Silva. As postdoctoral researcher Dr. Lourenço has extensively worked in the investigation of electrolyte materials for sodium-ion batteries as well as other battery technologies. During his postdoctoral research, Dr. Lourenço participated in a postdoctoral international exchange program, in which he worked at the University of Bonn, Germany for 15 months.