First-Principles Investigation of Charged Germagraphene as a Cathode Material for Dual-Carbon Batteries

Burcu Yilmaz, Minoru Otani, Tatsumi Ishihara, Taner Akbay

Research output: Contribution to journalArticlepeer-review

Abstract

As part of the concerted effort for development of energy storage technologies, dual-ion batteries (DIBs) or dual-carbon batteries (DCBs) are attracting interest, owing primarily to their eco-friendly active materials. The use of carbon as the active materials of DCBs brings about several challenges involving capacity and stability. This contribution aims to provide an in-depth understanding of the structural and electronic properties of Ge-doped graphene (Germagraphene) as a novel cathode material for DCBs. Density functional theory (DFT) calculations are combined with the effective screening medium (ESM) method for analyzing the electronic and band structure of PF6 anion-adsorbed Germagraphene under a potential bias. These theoretical investigations indicate that the use of Ge as a dopant for graphene has a positive impact on the adsorption of the anion on the cathode under both neutral and electrically biased conditions.

Original languageEnglish
Article numbere202201639
JournalChemSusChem
Volume16
Issue number4
DOIs
Publication statusPublished - Feb 20 2023

All Science Journal Classification (ASJC) codes

  • Environmental Chemistry
  • General Chemical Engineering
  • General Materials Science
  • General Energy

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