New Type Anode for Calcium Ion Batteries Based on Silicon Carbide Monolayer

Kadhim, MM and Rheima, AM and Shadhar, MH and Abdulnabi, SM and Saleh, ZM and Al Mashhadani, ZI and Najm, ZM and Sarkar, A (2022) New Type Anode for Calcium Ion Batteries Based on Silicon Carbide Monolayer. In: Silicon .

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Abstract

A theoretical research study was conducted into the possibility of using a two-dimensional graphene-like material silicon carbide nano-sheet (2D-SiCNS) as an anode in rechargeable Ca-ion batteries by performing DFT computations. For this purpose, the electrochemical properties during the charging process, the diffusion of Ca ion, the electronic structures, and the changes in the geometrical structures were investigated. The adsorption energy (Ead) of Ca on top of the Si atom was more than Ead of other sites. The maximum theoretical capacity of the 2D-SiCNS reached 507 mAh/g, which was accompanied by a slight change in the spacing of the Si–C band. Also, open circuit voltage (OCV) changes with changes in the concentration of adsorbed Ca atoms on the 2D-SiCNS surface were investigated. Moreover, the appropriate OCV range of Ca atoms adsorbed on the 2D-SiCNS demonstrated that this nano-sheet was suitable as a anodic material. In addition, considerable charges were transferred from Ca to the 2D-SiCNS, making it electrically conductive as a suitable anode material.

Item Type:	Journal Article
Publication:	Silicon
Publisher:	Springer Science and Business Media B.V.
Additional Information:	The copyright for this article belongs to the Springer Science and Business Media B.V.
Keywords:	Anodes; Atoms; Calcium; Charging (batteries); Electronic structure; Ions; Monolayers; Nanosheets; Secondary batteries; Silicon carbide; Timing circuits, Ca-ion battery; Calcium ions; Conductivity; Graphene likes; Ion batteries; Nano sheet; Open-circuit voltages; Research studies; Theoretical research; Two-dimensional, Open circuit voltage
Department/Centre:	Division of Interdisciplinary Sciences > Centre for Nano Science and Engineering
Date Deposited:	10 Aug 2022 06:26
Last Modified:	10 Aug 2022 06:26
URI:	https://eprints.iisc.ac.in/id/eprint/75797

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