Transition metal doped MgH2: A material to potentially combine fuel-cell and battery technologies
2010 (English)In: International journal of hydrogen energy, ISSN 0360-3199, Vol. 35, no 19, 10373-10376 p.Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
2010. Vol. 35, no 19, 10373-10376 p.
Metal hydrides, Negative electrodes, Hydrogen storage
Engineering and Technology
IdentifiersURN: urn:nbn:se:kth:diva-27081DOI: 10.1016/j.ijhydene.2010.07.024ISI: 000283977100041ScopusID: 2-s2.0-77957287325OAI: oai:DiVA.org:kth-27081DiVA: diva2:376297
QC 201012102010-12-102010-12-062010-12-10Bibliographically approved