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Exploring the Feasibility of Hydrogen Boride Nanosheet for Ca-Ion Batteries: A DFT Investigation
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DOI：10.1007/s10876-026-03079-y.png)
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Abstract
En 中文
One of the recently synthesized two-dimensional nanomaterials is the hydrogen boride monolayer (HBML), which exhibits remarkable electrochemical properties. In this study, first-principles density functional theory (DFT) calculations were employed to investigate the effect of strain on its performance in calcium-ion batteries (CIBs). Key parameters, including Bader charge analysis, open-circuit voltage (OCV), theoretical specific capacity (TSC), and diffusion energy barrier (DEB), were systematically evaluated. The results indicate that the adsorption energy of Ca on HBML is approximately − 2.87 eV, confirming strong and stable binding. In addition, the Ca ion migration energy barrier is found to be around 0.28 eV, suggesting favorable ion mobility. The calculated TSC of HBML for Ca adsorption is 988.33 mAh g⁻¹, highlighting its excellent potential for energy storage applications. Overall, HBML demonstrates promising characteristics as an anode material for CIBs, including relatively low OCV, low diffusion barrier, and high specific capacity, which together contribute to its efficient charge/discharge behavior and potential long cycle life. The findings further suggest that, under applied strain, HBML can serve as a highly promising anode nanomaterial for calcium-ion batteries.
Keywords:
Specific capacity
Hydrogen boride monolayer
Calcium-ion batteries
Diffusion energy barrier
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