Journal
FLATCHEM
Volume 35, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.flatc.2022.100410
Keywords
SiC; Graphenylene; Sodium batteries; DFT; Adsorption
Funding
- Brazilian funding agency FAPESP [2013/07296-2, 2019/08928-9, 2020/10380-9, 2022/00349-2, 2022/03959-6]
- Brazilian funding agency CNPq [420062/2016-5, 421959/2016-9, 312854/2021-8, 307213/2021-8]
- Brazilian funding agency CAPES [001, 88887.467334/2019-00]
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Through density functional simulations, it is found that IGP-SiC is a promising semiconductor material with high specific capacity and atomic proportion as an anode for sodium-based batteries.
Sodium-based batteries are a viable alternative due to the abundance of Na in the environment and their higher sustainability compared to traditional lithium batteries. In this sense, density functional simulations were carried out to investigate the efficiency of the inorganic graphenylene-like silicon carbide (IGP-SiC), a semiconductor with a band gap energy of 3.22 eV, as a promising anode for sodium-based batteries, with a specific capacity of 610.46 mAh.g(-1) and an atomic proportion of Na1.92SiC without the metal clustering process. Also is revealed that IGP-SiC exhibits conductive behavior with the first approximation of a Na atom. A range of 1.65 eV - 1.12 eV on Open-Circuit Voltage, an essential parameter in the commercial exploitation of batteries, was verified.
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