DOI: 10.5176/2251-1857_M316.28
Authors: Suman Bhasker Ranganath, Steven Hartman, Ayorinde S. Hassan, Collin D. Wick, and B. Ramu Ramachandran
Abstract: High-capacity lithium ion battery (LiB) anode materials are subjects of intense research. Pure metals and metal alloys have been considered but found to suffer from limited capacity and large volume changes during cycling which lead to structural failure. Metal oxides and sulfides have also been investigated and found to be more promising, primarily due to lower volume fluctuations. We carried out first principles density functional theory simulations of LiB anode materials Sn, NiSn, NiO, and SnO. Computational studies confirm that multiple solid phases develop in these materials during lithiation. Moreover, properties of the interfaces between the various phases play very important roles in determining the high lithium capacity of these materials.
Keywords: density functional theory, interfaces, lithium ion batteries, anode materials, tin, nickel, tin oxide, nickel oxide
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