Theoretical Studies on the Charge and Discharge Processes of Graphite Cathode with DFT Method

Abstract

Abstract:

The intercalation and absorption processes of Li in graphite cathode of Li-secondary battery were discussed by DFT-B3LYP/6-31G(d) method of quantum chemistry. The storage energy curves of the intercalation processes through the routes of arm-chair and zig-zag directions and the adsorption processes of Li on the graphite surface along three typical directions were calculated. The results show that (1) the intercalation process of Li is a process of energy storage; when Li is just located on the projecting position of carbon atom, the system energy is the highest; when Li is located on the projecting position of carbon-carbon bond, the system energy is higher, and when the Li located on the projecting position of benzene ring center, the system possesses the lowest energy and is the most stable. The arm-chair direction is the most probable route for intercalating of Li to graphite cathode; (2) the process of adsorption of Li on the graphite cathode surface is a process of energy storage, too; the position over the center of benzene ring is the most probable adsorption position when Li is close to the graphite surface. The present article provides a very useful image for understanding and improving the charge and discharge properties of the graphite cathode.

Key words: Lithium-ion secondary battery; Graphite; Charge-discharge process; Density function theory(DFT), Lithium-ion secondary battery, Graphite, Charge-discharge process, Density function theory(DFT)

CLC Number:

O641

TrendMD:

HUANG Zong-Hao, KAN Yu-He, XU Dong, MA Shu-Rong, YANG Gui-Xia, MENG Su-Ci, SU Zhong-Min. Theoretical Studies on the Charge and Discharge Processes of Graphite Cathode with DFT Method[J]. Chem. J. Chinese Universities, 2005, 26(12): 2289.

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Theoretical Studies on the Charge and Discharge Processes of Graphite Cathode with DFT Method

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