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Abstract <p>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 Li<sub>2</sub>(GeC), Na<sub>2</sub>(GeC), Be<sub>2</sub>(GeC) and Mg<sub>2</sub>(GeC) nanoclusters. A vast study on energy-saving by Li<sub>2</sub>(GeC), Na<sub>2</sub>(GeC), Be<sub>2</sub>(GeC) and Mg<sub>2</sub>(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 Li<sub>2</sub>(GeC), Na<sub>2</sub>(GeC), Be<sub>2</sub>(GeC) and Mg<sub>2</sub>(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 Li<sub>2</sub>(GeC), Na<sub>2</sub>(GeC), Be<sub>2</sub>(GeC) and Mg<sub>2</sub>(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 Be<sup>2+</sup>&#xa0;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.</p>

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

  • 期刊论文

  • 发表日期：

    2026年5月1日

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  • F. Mollaamin,
  • M. Monajjemi

摘要

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.