ABSTRACT
MAP2XANES is an intuitive Jupyter notebook that automatizes the analysis of synchrotron X-ray fluorescence imaging and X-ray absorption spectroscopy for the characterization of complex and heterogeneous samples. The notebook uses basic modules and functions from Numpy, Scipy, Pandas, iPywidgets and Matplotlib libraries for a powerful data reduction process that, in just a few clicks, guides the user through the visualization of elemental maps, space-resolved absorption spectra and their automatized analysis. In particular, by means of linear combination fit of the XANES spectra, the notebook determines the chemical species distribution in the sample under investigation. The direct output of the analysis process is the correlation between the different elemental distributions and the spatial localization of the chemical species detected. An application to mineralogy is thus presented, analyzing the Mn2+, Mn3+ and Mn4+ distribution in a mineral sample of hausmannite (Mn2+Mn23+O4), courtesy of the Museum of Natural Science of Barcelona.
ABSTRACT
The crystal structure of naturally occurring zaccariniite (RhNiAs) has been studied in Transmission Electron Microscopy (TEM) with variable angle Precession Electron Diffraction (PED) techniques. The analysis of the data has yielded tetragonal cell parameters of 3.86, 3.86, 6.77 Å and space group of P4/nmm for the basic structure, and its constituent atom positions for Ni, As and Rh were determined as well by ab-initio structure resolution method. The data is related to "Structural characterization and ab-initio resolution of natural occurring zaccariniite (RhNiAs) by means of Precession Electron Diffraction" (Roqué Rosell et al., 2019).
ABSTRACT
Electrochemical oxidation of carbonate esters at the Li(x)Ni(0.5)Mn(1.5)O(4-δ)/electrolyte interface results in Ni/Mn dissolution and surface film formation, which negatively affect the electrochemical performance of Li-ion batteries. Ex situ X-ray absorption (XRF/XANES), Raman, and fluorescence spectroscopy, along with imaging of Li(x)Ni(0.5)Mn(1.5)O(4-δ) positive and graphite negative electrodes from tested Li-ion batteries, reveal the formation of a variety of Mn(II/III) and Ni(II) complexes with ß-diketonate ligands. These metal complexes, which are generated upon anodic oxidation of ethyl and diethyl carbonates at Li(x)Ni(0.5)Mn(1.5)O(4-δ), form a surface film that partially dissolves in the electrolyte. The dissolved Mn(III) complexes are reduced to their Mn(II) analogues, which are incorporated into the solid electrolyte interphase surface layer at the graphite negative electrode. This work elucidates possible reaction pathways and evaluates their implications for Li(+) transport kinetics in Li-ion batteries.
