The effect of boron-doped on capacity of carbon cathode of rechargeable lithium-ion batteries

• Published in: Pigment & resin technology Vol. 36; no. 2; pp. 97 - 100
• Main Authors: Ma, S.R, Huang, Z.H, Li, C.B, Yang, G.X, Wang, C
• Format: Journal Article
• Language: English
• Published: Bradford Emerald Group Publishing Limited 01.01.2007
• Subjects: Adsorption; Batteries; Boron; Capacity; Carbon; Chemistry; Electrodes; Electrons; Energy; Graphite; Ions; Lithium; Studies; China; Carbon; Chemistry; Electric cells
• ISSN: 0369-9420; 1758-6941
• DOI: 10.1108/03699420710733538

Purpose - To focus on the development of negative materials with a large Li ion capacity.Design methodology approach - All calculations were performed using the Own N-layered Integrated molecular Orbital and molecular Mechanics method with Becke 3-parameter, Lee, Yang, Parr for high-level treatment and with the universal force field for low-level treatment.Findings - It was found that boron substitution created an electron acceptor level in a lower energy region than that for the pristine carbon. So that the Li absorption energy for the boron-substituted cluster was much larger than that for the pristine carbon. Moreover, with the increase of the concentration of boron, adsorption energy increased considerably all cases.Research limitations implications - Two Li ions in the centre of the model were considered. Li ions of quantity 4, 6, 8, etc. could also be considered.Practical implications - The method developed provided a simple and practical solution to development of negative materials with a large Li ion capacity.Originality value - The finding that with the increase of the concentration of boron, adsorption energy increased considerably in all cases.