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Final exploitation plan

Final report on the electrochemical and mechanistic studies of prepared carbonaceous and composite materials

Resumen del trabajo presentado a la XXXVIII Reunión Bienal de la Real Sociedad Española de Química, celebrada en el Palacio de Congresos de Granada, del 27 de junio al 30 de junio de 2022., Authors acknowledge the M-ERA.NET (NOEL) project, PCI2019-103637 funded by MCIN/AEI/10.13039/501100011033.

Benchmarking study of different electrolytes for Na, Mgand Ca batteries

Milestone 6:Set up for characterization of all four battery systems

In this work, valence-to-core (VtC) Kβsulfur X-ray emission spectroscopy (XES) was used to perform quantitative analysis of different sulfur compounds produced in a lithium sulfur (Li–S) battery during discharge. The analysis is based on the theoretical sulfur KβXES spectra obtained from ab initio quantum chemical calculations based on density functional theory. The emphasis is given to the Kβsulfur XES spectra of the polysulfide molecules (Li2Sx, x = 2,…,8) produced electrochemically within the Li–S battery. Ab initio molecular dynamics calculations are used further to calculate also the Kβspectra of Li2Sx dissolved in a model solvent. Calculated spectra were directly compared with the experimental ones collected with a Johansson type tender XES spectrometer on laboratory synthesized Li2Sx reference standards and pre-cycled battery cathodes. These results demonstrate that sulfur VtC XES can be used effectively to quantitatively analyze electrochemical sulfur conversion, also in a smaller laboratory without the need for large scale synchrotron facilities.