First-principles study of two-dimensional Mg2C as an anode material for metal-ion batteries / Chu Yi Zhi

Chu , Yi Zhi (2022) First-principles study of two-dimensional Mg2C as an anode material for metal-ion batteries / Chu Yi Zhi. Masters thesis, Universiti Malaya.

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Abstract

Owing to their compelling physicochemical and structural properties, two-dimensional (2D) materials have recently emerged as potential candidates for various energy storage and electrochemistry applications. One of the energy storage applications is the anode material for lithium-ion batteries (LIBs). The ever-increasing demand for high-capacity LIBs anode material due to the rapid development of advanced portable electronic devices and electric vehicles have garnered attention on the newly emerged 2D materials as an anode material for LIBs and other metal-ion batteries. Recently, a newly discovered carbide based 2D materials, the 2D Mg2C has been reported to be exhibiting tunable metallicity. In the present study, first-principles calculations are carried out to investigate the performance of 2D Mg2C as anode materials for Li, Na, K and Ca-ions batteries. The structure of 2D Mg2C remained stable upon adsorption of the Li, Na, K, or Ca adatoms as suggested by the calculated binding energies. Encouragingly, the metallic behavior of the adsorbed Mg2C is desirable to enhance the electric conductivity of 2D Mg2C as anode materials. The diffusion barriers of the a atoms are calculated to study the diffusivity of the adatoms on the 2D Mg2C. It is shown that Na and K ad atoms exhibits extremely high diffusivity on the 2D Mg2C with a low energy barrier of 0.08 and 0.04 eV, respectively, which is beneficial for a fast charge/discharge process. The energy barrier for Li and Ca atoms are respectively 0.7 and 0.9 eV, which is about one order of magnitude higher than that of Na and K. Furthermore, for the Na and K atoms, the theoretical.

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