TY - JOUR
T1 - First-Principles Investigation of Charged Germagraphene as a Cathode Material for Dual-Carbon Batteries
AU - Yilmaz, Burcu
AU - Otani, Minoru
AU - Ishihara, Tatsumi
AU - Akbay, Taner
N1 - Funding Information:
The project (No: 118C368) entitled ‘The Source of Carbon‐based Life for Rechargeable Batteries’ has been funded by The Scientific and Technological Research Council of Türkiye (TÜBİTAK) under the 2232 International Fellowship for Outstanding Researchers Program.
Publisher Copyright:
© 2022 Wiley-VCH GmbH.
PY - 2022
Y1 - 2022
N2 - 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.
AB - 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.
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U2 - 10.1002/cssc.202201639
DO - 10.1002/cssc.202201639
M3 - Article
AN - SCOPUS:85145395950
SN - 1864-5631
JO - ChemSusChem
JF - ChemSusChem
ER -