First principles calculations and experiments for Cu-Mg/Li hydrides negative electrodes

We have studied CuLi0.08Mg1.92 and determined that the compound reacts with hydrogen to form CuLi0.08Mg 1.92H5 [1]. Additionally, we have proposed the compound as a negative electrode material which is the main purpose of the present study. Moreover, we have observed that the latter compound acts as...

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Bibliographic Details
Main Author: M. H. Braga (author)
Other Authors: V. Stockhausen (author), M. J. Wolverton (author), J. A. Ferreira (author), J. C. E. Oliveira (author)
Format: book
Language:eng
Published: 2013
Subjects:
Ciências da engenharia e tecnologias
Engineering and technology
Online Access:https://hdl.handle.net/10216/67215
Country:Portugal
Oai:oai:repositorio-aberto.up.pt:10216/67215
Description
Summary:We have studied CuLi0.08Mg1.92 and determined that the compound reacts with hydrogen to form CuLi0.08Mg 1.92H5 [1]. Additionally, we have proposed the compound as a negative electrode material which is the main purpose of the present study. Moreover, we have observed that the latter compound acts as a catalyst in the formation of MgH2, LiH, TiH2 [2] and hydrogen desorption. In this work, first principles and phonon calculations were performed in order to establish the reactions occurring at the negative electrode of a Li conversion battery in presence of CuLi0.08Mg1.92H 5 and (Li) - solid solution of Mg in Li - Approximately Li 2Mg3. We have calculated the minimum theoretical specific capacity to be 1156 mAh/g (for an anode with 100% of CuLi0.08Mg 1.92H5) and the Eeq = 0.81 V (vs. Li+/Li) at 298 K. Furthermore, we have determined all the reactions occurring in the referred system and its sequence using Inelastic Incoherent Neutron Scattering (TINS) and X-Ray Diffraction (XRD). (c) 2013 Materials Research Society.

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