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

Published online by Cambridge University Press:  25 March 2013

M.H. Braga ,
V. Stockhausen ,
M. Wolverton ,
J.A. Ferreira  and
J.C.E. Oliveira
M.H. Braga
Affiliation:
Engineering Physics Department, FEUP, Porto University, R. Dr. Roberto Frias, s/n, 4200-465, Porto, Portugal CEMUC
V. Stockhausen
Affiliation:
Engineering Physics Department, FEUP, Porto University, R. Dr. Roberto Frias, s/n, 4200-465, Porto, Portugal
M. Wolverton
Affiliation:
LANSCE, Lujan Center, Los Alamos National Laboratory, mail stop: H805, NM, 87545, USA.
J.A. Ferreira
Affiliation:
Energy and Geology National Laboratory, LNEG, R. da Amieira, S. Mamede Infesta, Portugal.
J.C.E. Oliveira
Affiliation:
Engineering Physics Department, FEUP, Porto University, R. Dr. Roberto Frias, s/n, 4200-465, Porto, Portugal CFP.
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Abstract

We have studied CuLi0.08Mg1.92 and determined that the compound reacts with hydrogen to form CuLi0.08Mg1.92H5 [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 CuLi0.08Mg1.92H5 and (Li) – solid solution of Mg in Li – approximately Li2Mg3. We have calculated the minimum theoretical specific capacity to be 1156 mAh/g (for an anode with 100% of CuLi0.08Mg1.92H5) 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 (IINS) and X-Ray Diffraction (XRD).

Keywords

energy storageLineutron scattering
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1496: Symposium J – Materials Aspects of Advanced Lithium Batteries , 2013 , mrsf12-1496-j15-47
Copyright
Copyright © Materials Research Society 2013

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References

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