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RESEARCH PRODUCT
Enhanced lithium storage and chemical diffusion in metal-LiF nanocomposites: Experimental and theoretical results
Palani BalayaPalani BalayaJoachim MaierEugene A. KotominEugene A. KotominMickaël DolléYuri F. ZhukovskiiYuri F. Zhukovskiisubject
NanocompositeMaterials scienceDiffusionchemistry.chemical_elementElectronic structureCondensed Matter PhysicsElectronic Optical and Magnetic MaterialsMetalchemistryTransition metalAb initio quantum chemistry methodsvisual_artAtomvisual_art.visual_art_mediumPhysical chemistryLithiumdescription
An extra storage of Li has been observed experimentally at low potential in Me/LiF nanocomposites where Me refers to transition metals such as Cu, Co, etc., with a pseudocapacitive behavior characterized by a high rate performance. To understand the mechanistic details of the lithium storage anomaly, we have performed comparative ab initio calculations on the atomic and electronic structure of the nonpolar Cu/ LiF001 and model Li/ LiF001 interfaces. For this aim, we inserted extra Li atoms at several possible sites of the periodic two-dimensional Me/LiF Me= Cu, Li interfaces. The energetically most favorable site for extra Li atom is
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2007-12-13 | Physical Review B |