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

Take charge: Ge-doped graphene (Germagraphene) can be a good candidate as a novel cathode material for dual-carbon batteries. The structural and electronic properties of PF₆ ⁻ anion adsorbed Germagraphene are systematically investigated by using first-principles calculations combined with the effective screening medium method for designing more realistic electrochemical energy storage systems under an electric potential bias.

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.

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