Unravelling redox processes of LiMnN upon electrochemical Li extraction-insertion using operando XAS.

A large data set of XAS (X-ray Absorption Spectroscopy) Manganese K-edge spectra has been collected operando and studied upon the electrochemical oxidation of the promising Li-ion battery anode material LiMnN. Using chemometric tools such as PCA (Principal Component Analysis) and MCR-ALS (Multivariate Curve resolution - Alternating Least Squares), three independent environment spectra were insulated. Based on the faradaic yield and well-chosen comparison of absorption spectrum energies within the frame of the coordination charge model, these environments were ascribed to unusual oxidation states allowed by nitride chemistry at a low potential (∼1.

In situ study of copper reduction in SrTi1-xCuxO3 nanoparticles.

Perovskite strontium titanate is a promising functional material for gas sensors and catalysis applications. Herein, we report the preparation of SrTi1-xCuxO3 nanoparticles with Cu doped in the B sites using a modified polymeric precursor method. This study describes in detail the structural and local atomic configurations for the substitution of Cu into the titanium sites and its reducibility using X-ray diffraction (XRD), field emission gun scanning and transmission electron microscopies (FEG-SEM and TEM), X-ray absorption spectroscopy (XAS), X-ray photoelectron spectroscopy (XPS) and temperature-programmed reduction (TPR) analyses.

Effect of cobalt substitution on Li(3-2x)Co(x)N local structure: a XAS investigation.

The influence of cobalt substitution on the local structural changes around Co atoms in the layered lithium nitridocobaltates Li(3-2x)Co(x)N for 0.05 ≤ x ≤ 0.44 is investigated using Co K-edge X-ray absorption spectroscopy (EXAFS and XANES).

EXAFS Debye-Waller factors issued from Car-Parrinello molecular dynamics: application to the fit of oxaliplatin and derivatives.

One of the main pitfalls in EXAFS fitting is correlation among parameters, which can lead to unreliable fits. The use of theoretical Debye-Waller factors (DWs) is a promising way to reduce the number of fitted parameters. When working with molecular dynamics, it is not only possible to evaluate DWs from the statistical distributions issued from the trajectory but also to estimate the distribution anharmonicity, and to compute simulated average EXAFS spectra that can be fitted as experimental ones, in order to assess the ability of EXAFS fitting to recover information on DWs, as well as other structural and spectroscopical parameters.

EXAFS structural study of platinum-based anticancer drugs degradation in presence of sulfur nucleophilic species.

Three platinum complexes, cisplatin, carboplatin and oxaliplatin are currently used worldwide. Investigation of their main structural modifications in presence of sulfur nucleophiles is of particular interest because of the implication of thiol and thioether groups in biochemical mechanism of action, resistance mechanism and in vivo or in vitro detoxification. We present the main structural results we have obtained concerning the reaction of these drugs with diverse sulfur nucleophiles (cysteine, glutathione, methionine, thiosulfate and thiocyanate), monitored in solution or as precipitates by EXAFS spectroscopy.