Structural and electronic properties of metal oxides attached to single-walled CNT as li-ion battery electrode by using DFT

Liew, Weng Tack (2016) Structural and electronic properties of metal oxides attached to single-walled CNT as li-ion battery electrode by using DFT. Project Report. Universiti Teknikal Malaysia Melaka, Melaka, Malaysia. (Submitted)

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Abstract

Li-ion batteries have high gravimetric, high power density and low self-discharge property. They proved it as the most efficient energy storage strategy, especially in mobile phone, laptop and electronic devices. Single-walled carbon nanotubes and metal oxides such as Manganese (IV) oxide (MnO2), Cobalt (II, III) oxide (Co3O4), and Nickel (II) oxide (NiO) are normally applied for the electro active electrode material. All the calculation was performed using a first principle study base on density functional theory that has been implemented in CASTEP and DMol3 were utilized to run the simulation for optimization. The project will focus on the investigation of the interaction between the metal oxide with (5, 5) SWCNT and Li ion adsorption to SWCNT/ metal oxides. The top C atom was found to be the most stable position for the NiO and MnO2 attach on SWCNT with an adsorption energy of -3.2001 eV and -2.8787 eV. For Co3O4 molecular, the Co2+ was found to be the most stable attached on SWCNT with an adsorption energy of -2.0245 eV. After NiO and MnO2 attached to the SWCNT, band gaps were drop immediately to 0 eV. The band gap of the Co3O4 decrease from 0.43 eV to 0.091 eV after Co3O4 attached on SWCNT. Decrease in the band gap attribute to the enhancement of the superior charge transport than metal oxides alone. Hirshfeld analysis of NiO/SWCNT, MnO2/SWCNT and Co3O4/SWCNT were 0.452e, 0.487e and 0.434e for Li ion atom respectively. Based on the Hirshfeld analysis, MnO2/SWCNT is the most effective in transferring charge.

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