Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5448187 | Materials Chemistry and Physics | 2017 | 14 Pages |
Abstract
The application of C60, C72, CNT (8, 0) and CNT (10, 0) as anode materials for Lithium-ion batteries were investigated by density functional theory (DFT) calculations. Results show that the average values of voltage cell (Vcell) and adsorption energy (Ead) of CNT (8, 0) and CNT (10, 0) were higher than C60 and C72 ca 0.327Â V and 6.52Â kcal/mol, respectively. The NH2 functionalization of studied nanostructures as a strategy to improve the performance of these systems as anode materials of Lithium-ion batteries were investigated. Results show that, NH2 functionalization of studied nanostructures increase the average values of voltage cell and adsorption energy ca 0.197Â V and 8.20Â kcal/mol, respectively. Obtained results propose that NH2 functionalized C72 and CNT (10, 0) have larger Vcell and Ead values and therefore these nanostructures have higher potential as anode material for Lithium-ion battery.
Keywords
Related Topics
Physical Sciences and Engineering
Materials Science
Electronic, Optical and Magnetic Materials
Authors
Meysam Najafi,