Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1280094 | International Journal of Hydrogen Energy | 2010 | 4 Pages |
Abstract
MgH2 is studied as a negative electrode material for rechargeable batteries on the basis of density functional theory calculations. We calculate the average voltage of the corresponding Li-ion battery, which is in good agreement with the experimental value, and we predict the average voltage for the Na-ion battery. Then, molecular dynamics simulations are used to study the diffusive properties of lithium in MgH2 clusters. In particular, we dope MgH2 with transition metals (Fe, Ni, Ti, and V), and analyze the effect on the diffusion of lithium, which is shown to be essentially unaffected. Therefore, we propose that transition metal doped MgH2 is a material that can be used efficiently in both batteries and fuel-cell technologies.
Related Topics
Physical Sciences and Engineering
Chemistry
Electrochemistry
Authors
M. Ramzan, S. Lebègue, R. Ahuja,