National Taiwan University of Science and Technology presented its research on graphene and graphite and its properties as a material for lithium ion batteries. This research was presented at a meeting of the American Chemical Society as part of the 245th National Meeting & Exposition of the American Chemical Society.
Abstract: DFT design and study of lithium-ion battery electrolytes and anode
Jyh-Chiang Jiang, National Taiwan University of Science and Technology
Phone: 288627376653
Email: jcjiang@mail.ntust.edu.tw
The modification of edges in both graphene and graphite can significantly alter the electronic properties as well as the lithium diffusion mechanism. Our finding illustrate the importance of controlling the edges of these carbonaceous materials with atomic precision in order to take full advantage of their potential for high density applications in lithium ion batteries.
With regard to the electrolyte, the thermodynamic and kinetic data for the oxidative decomposition of PC show that the major oxidative decomposition products are independent of the type of lithium salt. Furthermore, the most possible components of the film formed on the cathode surface are polycarbonate, acetone, diketone, 2-(ethan-1-ylium-1-yl)-4-methyl-1,3-dioxolan-4-ylium and CO2. Similarly the major products which are responsible for the formation of protective SEI film when ES is used as an additive are Li2SO3, (CH2OSO2Li)2, CH3CH(OSO2Li)CH2OCO2Li and ROSO2Li. While, the products from the termination reactions of the primary radical of PS would build up an effective solid electrolyte interphase.
Abstract: DFT design and study of lithium-ion battery electrolytes and anode
Jyh-Chiang Jiang, National Taiwan University of Science and Technology
Phone: 288627376653
Email: jcjiang@mail.ntust.edu.tw
The modification of edges in both graphene and graphite can significantly alter the electronic properties as well as the lithium diffusion mechanism. Our finding illustrate the importance of controlling the edges of these carbonaceous materials with atomic precision in order to take full advantage of their potential for high density applications in lithium ion batteries.
With regard to the electrolyte, the thermodynamic and kinetic data for the oxidative decomposition of PC show that the major oxidative decomposition products are independent of the type of lithium salt. Furthermore, the most possible components of the film formed on the cathode surface are polycarbonate, acetone, diketone, 2-(ethan-1-ylium-1-yl)-4-methyl-1,3-dioxolan-4-ylium and CO2. Similarly the major products which are responsible for the formation of protective SEI film when ES is used as an additive are Li2SO3, (CH2OSO2Li)2, CH3CH(OSO2Li)CH2OCO2Li and ROSO2Li. While, the products from the termination reactions of the primary radical of PS would build up an effective solid electrolyte interphase.
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