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• Beyond one-electron reaction in Li cathode materials : designing $Li_2Mn_xFe_{1-x}SiO_4$
Kokalj, Anton ...
Li2MnSiO4 has been identified recently as one of the first cathode battery materials that, at least in principle, could exchange more than 1 lithium per redox-active transition metal ion. In this ... article, we analyze experimentally and by computer simulations based on density functional theory (DFT) why actual experiments have not confirmed these expectations. We show that Li2MnSiO4 is unstable upon delithiation, with a strong tendency to amorphize. Detailed DFT calculations further indicate that it might be possible to obtaina stable material with a reversible exchange of more than one Li per formula unit (FU) by using an appropriate Mn/Fe mixture (solid solution) with a general formula Li2MnxFe1-xSiO4
Vir: Chemistry of materials. - ISSN 0897-4756 (Vol. 19, no. 15, 2007, str. 3633-3640)
Vrsta gradiva - članek, sestavni del
Leto - 2007
Jezik - angleški
COBISS.SI-ID - 3734554

#### Zaloga po knjižnicah

vir: Chemistry of materials. - ISSN 0897-4756 (Vol. 19, no. 15, 2007, str. 3633-3640)