What question did this study set out to answer?

The aim is to explore the properties of germanium carbide as an anode material for both monovalent and multivalent ion batteries.

June 4, 2026

Physical, Electronic and Structural Properties of Graphitic Germanium Carbide (Anode Electrode) for Monovalent and Multivalent-Ions Batteries: First-Principles Dynamic Investigation

Key Points

The aim is to explore the properties of germanium carbide as an anode material for both monovalent and multivalent ion batteries.
First-principles computational approaches assessed the charge density differences, total density of states, and electron localization functions.
Analysis included nanoclusters of Li2(GeC), Na2(GeC), Be2(GeC), and Mg2(GeC) to evaluate performance.
Explored structural stability and electrical conductivity impacts on battery performance.
GeC shows enhanced structural stability and capacity retention rate with the addition of alkali and alkaline earth metals.
Higher Ge/C ratios significantly boost the electrode's energy storage capacity and rate performance.
GeC anode material exhibits superior cycling consistency, making it competitive for use in multivalent-ion batteries.

Abstract

Germanium carbide (GeC) high theoretical capacity renders it as a promising anode material with for lithium (Li), sodium (Na), beryllium (Be) and magnesium (Mg)-ion batteries due to forming Li2(GeC), Na2(GeC), Be2(GeC) and Mg2(GeC) nanoclusters. A vast study on energy-saving by Li2(GeC), Na2(GeC), Be2(GeC) and Mg2(GeC) complexes was probed using computational approaches due to density state analysis of charge density differences (CDD), total density of states (TDOS), electron localization function (ELF) for hybrid clusters of Li2(GeC), Na2(GeC), Be2(GeC) and Mg2(GeC). A small portion of Li, Na, Be or Mg entered the Ge–C layer to replace the alkali and alkaline earth metals sites could improve the structural stability of the electrode material at high multiplicity, thereby improving the capacity retention rate. Higher Ge/C content can increase battery capacity through Li2(GeC), Na2(GeC), Be2(GeC) and Mg2(GeC) nanoclusters for energy storage process and improve the rate performances by enhancing electrical conductivity. Besides, GeC anode material may advance cycling consistency by excluding electrode decline and augments the capacity owing to higher surface capacitive impacts. Therefore, GeC anode could be applied in multivalent-ion batteries using Be2+ as the carrier ion because its properties can compete with or surpass monovalent ions. Here, we report that the maximum capacity, stability energy and ion diffusivities of the alloying electrode materials can be understood using atomic-scale structural properties, such as the host–host and host–ion coordination numbers, as valuable indicators.

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