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Exploring B2C as Promising Anode Material for Calcium Ion Battery: DFT-D and AIMD Studies.

Apoorva1, Pankaj Kandwal1

  • 1Department of Chemistry, National Institute of Technology, Uttarakhand, India.

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|June 14, 2026
PubMed
Summary

Single layer Boron-Carbon (B2C) shows potential as an anode for calcium ion batteries (CIBs). This material offers high capacity and low ion migration barriers, advancing sustainable energy storage.

Keywords:
B2CCIBsDFT‐Danodetwo‐dimensional

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Area of Science:

  • Materials Science
  • Electrochemistry
  • Computational Chemistry

Background:

  • Calcium ion batteries (CIBs) are explored as alternatives to lithium-ion batteries (LIBs) due to abundant and affordable calcium resources.
  • A significant challenge in CIB development is identifying suitable electrode materials for efficient performance.

Purpose of the Study:

  • To investigate the potential of single-layer Boron-Carbon (B2C) as an anode material for CIBs.
  • To evaluate the electronic, thermal, structural, and ion migration properties of B2C monolayers for energy storage applications.

Main Methods:

  • First-principles computations were employed to simulate and analyze the properties of B2C monolayers.
  • Key parameters such as Ca storage capacity, migration barriers, thermal stability, and electrolyte wettability were assessed.

Main Results:

  • B2C monolayer demonstrates a high theoretical Ca storage capacity of 1593.9 mAh/g.
  • A low Ca migration barrier (0.14 eV) and excellent thermal stability were observed.
  • The material maintains its metallicity and structural integrity during calcination and shows good electrolyte wettability.

Conclusions:

  • Single-layer B2C exhibits promising characteristics for CIB anodes, including high capacity and stability.
  • B2C presents a viable option for developing sustainable and efficient energy storage technologies.
  • Further research into B2C-based anodes could accelerate the advancement of CIB technology.