DocumentCode :
321495
Title :
A theoretical study of a carbon lattice system for lithium intercalated carbon anodes
Author :
Scanlon, Lawrence G. ; Storch, Donn M. ; Newton, James H. ; Sandi, Giselle
Author_Institution :
Wright Lab., Wright-Patterson Air Force Base, OH, USA
Volume :
1
fYear :
1997
fDate :
27 Jul-1 Aug 1997
Firstpage :
87
Abstract :
A theoretical study was performed using computational chemistry to describe the intermolecular forces between graphite layers as well as spacing and conformation. It was found that electron correlation and a diffuse basis set were important for this calculation. In addition, the high reactivity of edge sites in lithium intercalated carbon anodes was also investigated. In this case, the reactive sites appear to strongly correlate with the relative distribution of the total atomic spin densities as well as total atomic charges. The spacing of graphite layers and lithium ion separation within an “approximated” lithium intercalated carbon anode was also investigated. The spacing of the carbon layers used in this investigation agrees most closely for that found in disordered carbon lattices
Keywords :
anodes; carbon; electrochemical electrodes; electrochemistry; graphite intercalation compounds; intermolecular forces; lithium; secondary cells; Li-C; atomic charges; atomic spin densities; carbon lattice system; carbon layers spacing; computational chemistry; diffuse basis set; disordered carbon lattices; edge sites reactivity; electron correlation; graphite layers; intermolecular forces; lithium intercalated carbon anodes; lithium ion separation; theoretical study; Anodes; Atomic layer deposition; Atomic measurements; Bonding; Chemistry; Density functional theory; Electrons; Lattices; Lithium; Propulsion;
fLanguage :
English
Publisher :
ieee
Conference_Titel :
Energy Conversion Engineering Conference, 1997. IECEC-97., Proceedings of the 32nd Intersociety
Conference_Location :
Honolulu, HI
Print_ISBN :
0-7803-4515-0
Type :
conf
DOI :
10.1109/IECEC.1997.659165
Filename :
659165
Link To Document :
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