Doctorate Programme on Emerging Battery Storage Technology INspiring Young scientists
European Marie Skłodowska-Curie Actions COFUND PhD Programme
TOPIC 02 - #1
COHORT#1 - Topic 02
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Applications for Cohort#1 are closed !
Topic 01-02 : DFT- assisted investigation of ion transport in Na-based ceramic solid electrolytes
By using various simulation approaches, properties prediction and design plans as well as interpretation of experiments conducted at LRCS, the PhD candidate will provide guidelines as well as complementary characterization ways for the development of new and optimized solid electrolytes/electrodes for ASSBs.
All these investigations will be conducted in the abovementioned favourable context of international interdisciplinary collaborations, with cutting-edge resources and access to leading supercomputers. By using in particular quantum chemical modelling based on Density Functional Theory (DFT) along with Molecular Dynamics (MD) studies and accurate electronic structure analysis, the research area will cover: i) the materials screening and design through an accurate examination of structure-properties aimed at identifying optimal substitution and doping strategies (especially for discovering new solid electrolytes operating at room temperature); ii) an accurate examination of Na+ diffusion features in the newly designed NaSICONs; iii) predictions of the electrochemical stability of these materials and identification of the potential decomposition ways and products against electrodes. The secondment will provide the opportunity to focus on aspects more specifically related to the interpretation and prediction of Nuclear Magnetic Resonance (NMR) signatures to confirm or complement the understanding of mechanisms (e.g. analysis of nuclei local environments, spin transfer mechanism studies, reproduction of NMR shifts or obtention of spin density maps), and will thus be complementary for this search of next generation ASSBs materials. Apart from this mobility in Bordeaux at ICMCB with the secondment, short stay mobility in laboratories having already developed strong collaboration with LRCS in view of fostering such cooperation will be encouraged.
All these investigations will be conducted in the abovementioned favourable context of international interdisciplinary collaborations, with cutting-edge resources and access to leading supercomputers. By using in particular quantum chemical modelling based on Density Functional Theory (DFT) along with Molecular Dynamics (MD) studies and accurate electronic structure analysis, the research area will cover: i) the materials screening and design through an accurate examination of structure-properties aimed at identifying optimal substitution and doping strategies (especially for discovering new solid electrolytes operating at room temperature); ii) an accurate examination of Na+ diffusion features in the newly designed NaSICONs; iii) predictions of the electrochemical stability of these materials and identification of the potential decomposition ways and products against electrodes. The secondment will provide the opportunity to focus on aspects more specifically related to the interpretation and prediction of Nuclear Magnetic Resonance (NMR) signatures to confirm or complement the understanding of mechanisms (e.g. analysis of nuclei local environments, spin transfer mechanism studies, reproduction of NMR shifts or obtention of spin density maps), and will thus be complementary for this search of next generation ASSBs materials. Apart from this mobility in Bordeaux at ICMCB with the secondment, short stay mobility in laboratories having already developed strong collaboration with LRCS in view of fostering such cooperation will be encouraged.
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