Single-Shell Carbon Nanotubes Covered with Iron Nanoparticles for Ion-Lithium Batteries: Thermodynamic Stability and Charge Transfer
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The mathematical model which describes interaction between maghemite particles and CNTs was built on the base of experimental data. It was revealed by the combination of SCC DFTB and NEGF methods that addition of γ-Fe2O3 to sidewalls of semi-conductive CNT leads to sharp decrease in the resistance from 4 MΩ to 13.9 kΩ. It was also found that the growth of the maghemite’s mass ratio in composite γ-Fe2O3/CNT increases the charge transfer between objects. Amount of this charge transfer depends only on the contact area between CNTs and maghemite particles and doesn’t depend on a diameter of maghemite particles. The developed mathematical model can be an effective tool for modification of γ-Fe2O3/CNT synthesis technology with the goal to improve the charge capacity of lithium-ion batteries.
KeywordsMaghemite nanoparticles Composite material Charge transfer Heat of formation Resistance Mathematical modeling
The authors gratefully acknowledge funding of this work by Presidential scholarship 2016–2018 (Project No. SP-3135.2016.1).
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