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Lithium Alloying Potentials of Silicon as Anode of Lithium Secondary Batteries

Title
Lithium Alloying Potentials of Silicon as Anode of Lithium Secondary Batteries
Authors
Doh, CH[Doh, Chil-Hoon]Oh, MW[Oh, Min-Wook]Han, BC[Han, Byung-Chan]
DGIST Authors
Han, BC[Han, Byung-Chan]
Issue Date
2013-08
Citation
Asian Journal of Chemistry, 25(10), 5739-5743
Type
Article
Article Type
Article; Proceedings Paper
Keywords
AnodeFirst PrincipleLithium BatterySilicidesVienna Ab Initio Simulation Package
ISSN
0970-7077
Abstract
Using first principles density functional theory, formation energies of lithium silicides were calculated. The formation of lithium silicides such as Li1Si1, Li12Si7, Li 2Si1, Li7Si2, Li15Si 4 and Li22Si5 were energetically favourable with potential decreasing. Li15Si4 calculated to be more stable than Li7Si2. Differences of Si-Si bond distances between 2.383 å of Li3.5Si as relatively good reversible range and 4.548 å of Li3.75Si as relatively low reversibility can be correlated to reversible lithiation range. Silicon is not only electron semi-conductor but also not good lithium ion conductor. Therefore during lithiation(delithiation) silicon has multi-level lithiated silicides to show broad and complicated XRD pattern.
URI
http://hdl.handle.net/20.500.11750/3215
Publisher
Asian Publication Corporation
Files:
There are no files associated with this item.
Collection:
Energy Science and EngineeringEnergy Systems Engineering1. Journal Articles


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