Assessment of lithium ion doping into low crystallized carbonaceous materials using molecular orbital calculations

• Published in: Electrochimica acta Vol. 43; no. 21; pp. 3127 - 3133
• Main Authors: Komoda, Satoru, Watanabe, Mikio, Komaba, Shinichi, Osaka, Tetsuya, Kikuyama, Susumu, Yuasa, Kohji
• Format: Journal Article
• Language: English
• Published: Oxford Elsevier Ltd 01.01.1998; Elsevier
• Subjects: Applied sciences; Direct energy conversion and energy accumulation; doping; Electrical engineering. Electrical power engineering; Electrical power engineering; Electrochemical conversion: primary and secondary batteries, fuel cells; Exact sciences and technology; lithium ion battery; low crystallized carbon; molecular orbital calculation; doping; lithium ion battery; molecular orbital calculation; low crystallized carbon; Load distribution; Lithium Ions; Doping; Insertion; Competitive reaction; Secondary cell; Electrode material; Carbon; X ray diffraction; Thermodynamics; MNDO method; Battery; Semiempirical method
• ISSN: 0013-4686; 1873-3859
• DOI: 10.1016/S0013-4686(97)10192-X

Using molecular orbital calculation, the Li doping reaction in low crystallized carbonaceous material was investigated. As the Li doping reaction occurs on the surface of the graphite layer, the influence on the electric charge of the graphite layer was examined with graphitic models attached with functional groups (-OH, -CHO). As a result, it is suggested that Li was doped at the different parts of the graphite layer after the typical intercalation reaction into the stacking structure. Furthermore, the structure doped with lithium became more stable when Li was doped on the negatively charged-carbon atom. It was concluded that the localization of charge densities of the structure of carbon conjugated-material effected strongly the Li induced adsorption at different parts of the graphite layer.