Experimental and Theoretical Study of Ionic Pair Dissociation in a Lithium Ion
By Pignanelli, Fernando; Romero, Mariano; Faccio, Ricardo; Mombr
Published in The Journal of Physical Chemistry B
Abstract
Herein, we report the preparation and characterization of a novel polymeric blend between linear polyethylene imine (PEI) and polyacrylonitrile (PAN), with the purpose of facilitating the dissociation of lithium perchlorate salt (LiClO4) and thus to enhance Li ion transport. It is a joint theoretical and experimental procedure for evaluating and thus demonstrating the lithium salt dissociation. The procedure implies the correlation between the theoretical pair distribution function (PDF) and conventional X-ray diffraction (XRD) by means of a molecular dynamics (MD) approach. Additionally, we correlated the experimental and theoretical Raman and infrared spectroscopy for vibrational characterization of the lithium salt after dissociation in the polymeric blend. We also performed confocal Raman microscopy analysis to evidence the homogeneity on the distribution of all components and the LiClO4 dissociation in the polymer blend. The electrochemical impedance analysis confirmed that the Li