Iciar MonterrubioCIC Energigune · Electrochemical Energy Storage (EES)
Accelerated design of new electrode materials for Li-ion and Na-ion batteries
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My thesis is focus in the accelerated design of new electrode materials for Li-ion and Na-ion batteries. I am developing different modules to automate the mix of reagents for sol-gel and solvothermal synthesis and, also, to automate the grind of the final material and the preparation of the XRD measurements. With these modules I synthesize potential cathode materials to be used, as I mentioned, in Li-ion and Na-ion batteries. I make DFT calculations as well.
Energy storage is a major challenge for modern society, with batteries being the prevalent technology of choice. Within this area, sodium oxygen (Na-O2) batteries have the capability to make a step change, thanks to their high theoretical energy density. In order to facilitate their use, the development of electrolytes is critical to overcome certa...
Triphylite-NaFePO4 attracts considerable attention as cathode material for sodium-ion batteries due to its theoretical capacity (154 mAh/g), sharing also the excellent properties of the analogous triphylite-LiFePO4 used in commercial lithium-ion batteries. In this work, Triphylite-NaFePO4 is synthesized from Triphylite-LiFePO4, by a low-cost, eco-f...
The depletion of fossil fuels, the rapid evolution of the global economy and high life standards require the development of new energy storage systems that can meet the needs of world´s population. Metal-oxygen batteries (M = Li, Na) arise, therefore, as promising alternatives to wide-extended lithium-ion batteries, due to their high theoretical en...
Epoxy–silica hybrids (i.e., as such, enriched with TiO2 and cerium-doped TiO2 nanoparticles), based on a bisphenol (BPA)-free cycloaliphatic precursor, were designed for potential applications as stone conservation multifunctional materials. To this aim, nanoparticles were specifically prepared and their suitability for incorporation into the hybri...
Carbon coated tin phosphide is synthesized by an easily scalable ball milling method. The electrochemical performance of Sn4P3/C electrodes is explored using different combinations of carbonate and ether based solvents. Our experiments reveal that a remarkable improvement in the specific charge of Sn4P3 anodes can be obtained by using a combination...
NaFePO4 with an tryphilite structure is one of the most attractive materials for sodium ion batteries (NIBs) due to its high theoretical capacity, 154 mAh g-1, with an average voltage of 2.95 V vs. Na+/Na, which allows to design batteries with a high theoretical energy density (450 Wh kg-1). NaFePO4 is analogous to LiFePO4, a commercial material...
Olivine-NaFePO4 is one of the most attractive materials for sodium ion batteries, since its exhibits one of the highest reversible capacities reported up to date for a polyanionic Na-ion cathode material (154 mAh g-1) and maintains some of the exceptional features of LiFePO4, its Li counterpart: reaction within a narrow voltage range inside the...
The overarching goal of ION-SELF is to transform the battery development cycle to enable accelerated, autonomous discovery of new electroactive materials, ultimately allowing for energy and power densities reaching the theoretical limits. To this end our general objectives are: (i) To achieve efficient utilization of AI algorithms for experimental planning; (ii)To control automated materials synthesis through in line receipt optimization. ION-SELF will be built in a systematic and modular way to validate models and workflows. Models will be based on first-principles atomistic calculations, machine learning algorithms, and artificial intelligence techniques, specifically developed to assist decision-making, automated experiments. Crucially, the ION-SELF project will integrate these models and experiments through a consistent close-loop transfer of inputs and outputs. In particular, initial materials compositions and synthesis conditions will be set up based on plausible parameters from known systems, and the results of the models and executed experiments will then be used to navigate the chemical spaces efficiently, transferring key findings back and forth in successive loops between atomistic modelling and experimental results.