Composite Mn-Co electrode materials for supercapacitors: why the precursor's morphology matters!

In the energy storage field, an electrode material must possess both good ionic and electronic conductivities to perform well, especially when high power is needed. In this context, the development of composite electrode materials combining an electrochemically active and good ionic conductor phase with an electronic conductor appears as a perfectly adapted approach to generate a synergetic effect and optimize the energy storage performance. In this work, three layered MnO phases with various morphologies (veils, nanoplatelets and microplatelets) were combined with electronic conductor cobalt oxyhydroxides with different platelet sizes (∼20 nm 70 nm wide), to synthesize 6 different composites by exfoliation and restacking processes.

Controlled Nanostructuration of Cobalt Oxyhydroxide Electrode Material for Hybrid Supercapacitors.

Nanostructuration is one of the most promising strategies to develop performant electrode materials for energy storage devices, such as hybrid supercapacitors. In this work, we studied the influence of precipitation medium and the use of a series of 1-alkyl-3-methylimidazolium bromide ionic liquids for the nanostructuration of β(III) cobalt oxyhydroxides. Then, the effect of the nanostructuration and the impact of the different ionic liquids used during synthesis were investigated in terms of energy storage performances.

Using computed infrared intensities for the reduction of vibrational configuration interaction bases.

The Adaptive Vibrational Configuration Interaction (A-VCI) algorithm is an iterative process that computes the anharmonic spectrum of a molecule using nested bases to discretize the Hamiltonian operator. For large molecular systems, the size of the discretization space and the computation time quickly become prohibitive. It is therefore necessary to develop new methods to further limit the number of basis functions.

Surface Reactivity of LiMnO: First-Principles and Experimental Study.

This article deals with the surface reactivity of (001)-oriented LiMnO crystals investigated from a multitechnique approach combining material synthesis, X-ray photoemission spectroscopy (XPS), scanning electron microscopy, Auger electron spectroscopy, and first-principles calculations. LiMnO is considered as a model compound suitable to go further in the understanding of the role of tetravalent manganese atoms in the surface reactivity of layered lithium oxides. The knowledge of the surface properties of such materials is essential to understand the mechanisms involved in parasitic phenomena responsible for early aging or poor storage performances of lithium-ion batteries.

A-VCI: A flexible method to efficiently compute vibrational spectra.

The adaptive vibrational configuration interaction algorithm has been introduced as a new method to efficiently reduce the dimension of the set of basis functions used in a vibrational configuration interaction process. It is based on the construction of nested bases for the discretization of the Hamiltonian operator according to a theoretical criterion that ensures the convergence of the method. In the present work, the Hamiltonian is written as a sum of products of operators.

Adaptive vibrational configuration interaction (A-VCI): A posteriori error estimation to efficiently compute anharmonic IR spectra.

A new variational algorithm called adaptive vibrational configuration interaction (A-VCI) intended for the resolution of the vibrational Schrödinger equation was developed. The main advantage of this approach is to efficiently reduce the dimension of the active space generated into the configuration interaction (CI) process. Here, we assume that the Hamiltonian writes as a sum of products of operators.

Selective, direct detection of acetylcholine in PBS solution, with self-assembled fluorescent nano-particles: experiment and modelling.

We report synthesis, characterisation and molecular modelling of a new fluorescent cyclotriveratrylene probe for acetylcholine in aqueous media, with emission around 430 nm thanks to extended conjugation. The probe discriminates acetylcholine from choline, with respective binding constants 540 and 240 M(-1) in PBS buffered saline solution, an order of magnitude improvement over the previous best performance. Dynamic light scattering and transmission electron microscopy show the new probe self-assembles in ca.

First-principle calculation of core level binding energies of LixPOyNz solid electrolyte.

We present first-principle calculations of core-level binding energies for the study of insulating, bulk phase, compounds, based on the Slater-Janak transition state model. Those calculations were performed in order to find a reliable model of the amorphous LixPOyNz solid electrolyte which is able to reproduce its electronic properties gathered from X-ray photoemission spectroscopy (XPS) experiments. As a starting point, Li2PO2N models were investigated.

Nitrile ylides: allenic and propargylic structures from pyrazinylnitrenes. Experimental and theoretical characterization.

Matrix photolysis of 2-pyrazinyl azides/tetrazolo[1,5-a]pyrazines generates nitrile ylides 15 via pyrazinylnitrenes 13 and triazacycloheptatetraenes 14. The nitrile ylides 15 are characterized by IR spectroscopy in conjunction with harmonic and anharmonic vibrational frequency calculations. The nitrile ylides exist in the matrices in the Z,Z-conformations in which they are born.

Iminopropadienones RN=C=C=C=O and bisiminopropadienes RN=C=C=C=NR: matrix infrared spectra and anharmonic frequency calculations.

Methyliminopropadienone MeN=C=C=C=O 1a was generated by flash vacuum thermolysis from four different precursors and isolated in solid argon. The matrix-isolation infrared spectrum is dominated by unusually strong anharmonic effects resulting in complex fine structure of the absorptions due to the NCCCO moiety in the 2200 cm(-1) region. Doubling and tripling of the corresponding absorption bands are observed for phenyliminopropadienone PhN=C=C=C=O 1b and bis(phenylimino)propadiene PhN=C=C=C=NPh 9, respectively.

Brillouin spectroscopy, calculated elastic and bond properties of GaAsO4.

Experimental and theoretical studies have been performed to demonstrate the high performance of the novel piezoelectric material GaAsO(4). Hydrothermally grown single crystals of α-quartz phase GaAsO(4) were studied by Brillouin spectroscopy to determine elastic constants. Experimentally obtained values of C(11), C(66), C(33), C(44), C(14) and C(12) are 59.

Host and adsorbate dynamics in silicates with flexible frameworks: empirical force field simulation of water in silicalite.

Molecular dynamics simulations are performed on the pure silica zeolite silicalite (MFI framework code), maintaining via a new force field both framework flexibility and realistic account of electrostatic interactions with adsorbed water. The force field is similar to the well-known "BKS" model [B. W.