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<p>Two-dimensional materials such as MoS<sub>2</sub> have garnered considerable attention as possible anode candidates for next-generation sodium-ion batteries (NIBs), to satisfy the growing need for energy storage devices. In this study, density functional theory (DFT) is used to examine the potential of MoS<sub>2</sub> as an anode material for NIBs. Ab initio molecular dynamics (AIMD) simulations verified the thermal and dynamic stability of pristine MoS<sub>2</sub>, demonstrating structural stability in the range of 300–400&#xa0;K. It was determined that the maximum adsorption energy (<i>E</i><sub>ad</sub>) for the adsorption of eight Na atoms is −12.74&#xa0;eV. Furthermore, the exothermic adsorption process is confirmed by the formation energy (<i>E</i><sub>f</sub>) of −5.70&#xa0;eV for eight Na atoms on the MoS<sub>2</sub> monolayer. When a single Na atom is adsorbed, the electronic band structure of pristine MoS<sub>2</sub> rises slightly from 1.73 to 1.75&#xa0;eV. However, the bandgap shrinks and eventually disappears upon the adsorption of two Na atoms, signifying a shift to metallic behaviour and enhanced electronic conductivity. Its potential for large-scale energy storage devices is further highlighted by its high theoretical capacity of 1339&#xa0;mAh g<sup>−1</sup>. The estimated average open-circuit voltage (OCV) of 1.59&#xa0;V confirms that Na-MoS<sub>2</sub> is a suitable anode material for NIBs. Furthermore, a diffusion barrier of 0.8&#xa0;eV indicates moderate Na-ion mobility, which is advantageous for real-world battery applications. Overall, MoS<sub>2</sub> is a good option for next-generation NIB technology due to its strong Na–MoS<sub>2</sub> interaction and tunable electronic properties. Therefore, this work lays the groundwork for future research and development of MoS<sub>2</sub>-based anode materials.</p>

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Enhanced Stability, Electronic Properties, and Energy Storage Potential of Na-Adsorbed MoS2 as an Anode Material for Na-ion Batteries: A DFT Study

  • 期刊论文

  • 发表日期：

    2025年12月11日

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  • Nandita Sharma,
  • Bibek Chettri,
  • Dikcha Chhetri,
  • Sanat Kr. Das,
  • Pronita Chettri,
  • Bikash Sharma

摘要

Two-dimensional materials such as MoS2 have garnered considerable attention as possible anode candidates for next-generation sodium-ion batteries (NIBs), to satisfy the growing need for energy storage devices. In this study, density functional theory (DFT) is used to examine the potential of MoS2 as an anode material for NIBs. Ab initio molecular dynamics (AIMD) simulations verified the thermal and dynamic stability of pristine MoS2, demonstrating structural stability in the range of 300–400 K. It was determined that the maximum adsorption energy (Ead) for the adsorption of eight Na atoms is −12.74 eV. Furthermore, the exothermic adsorption process is confirmed by the formation energy (Ef) of −5.70 eV for eight Na atoms on the MoS2 monolayer. When a single Na atom is adsorbed, the electronic band structure of pristine MoS2 rises slightly from 1.73 to 1.75 eV. However, the bandgap shrinks and eventually disappears upon the adsorption of two Na atoms, signifying a shift to metallic behaviour and enhanced electronic conductivity. Its potential for large-scale energy storage devices is further highlighted by its high theoretical capacity of 1339 mAh g−1. The estimated average open-circuit voltage (OCV) of 1.59 V confirms that Na-MoS2 is a suitable anode material for NIBs. Furthermore, a diffusion barrier of 0.8 eV indicates moderate Na-ion mobility, which is advantageous for real-world battery applications. Overall, MoS2 is a good option for next-generation NIB technology due to its strong Na–MoS2 interaction and tunable electronic properties. Therefore, this work lays the groundwork for future research and development of MoS2-based anode materials.