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<p>Solid-state hydrogen storage materials with tunable properties are crucial for developing sustainable energy systems. In this work, we have investigated the structural, electrical, thermal, and adsorption–desorption properties of scandium (Sc)- and hafnium (Hf)-decorated MoS<sub>2</sub> monolayers using density functional theory (DFT) and molecular dynamics (MD) simulations to evaluate their potential as a hydrogen storing medium. Both dopants preferentially occupy the hollow sites with strong binding energy of 3.56&#xa0;eV and 4.21&#xa0;eV; however, the high diffusion energy barrier of Sc and Hf atoms suppresses the clustering effect. The positive phonon spectrum and stable MD results at 300, 500, and 700&#xa0;K confirm the dynamic and thermal stability of the decorated systems. Sc and Hf decoration substantially modify the electronic property of MoS<sub>2</sub> by introducing a new energy state near the Fermi level, enabling stronger interaction with hydrogen. Sc-MoS<sub>2</sub> exhibits a semiconductor-to-metallic transition at low H<sub>2</sub> coverage, whereas Hf-decorated MoS<sub>2</sub> retains its semiconducting nature even after adsorption. The decorated systems can hold up to eight H<sub>2</sub> molecules (Sc-MoS<sub>2</sub>) with adsorption energy ranging from −0.48&#xa0;eV to −0.24&#xa0;eV per H<sub>2</sub> molecule, while Hf-MoS<sub>2</sub> can bind up to seven molecules, having adsorption energy in the range of −0.84&#xa0;eV to −0.28&#xa0;eV/H<sub>2</sub>. Although the resulting gravimetric density is still below the DOE target, these adsorption energies are within the range for reversible hydrogen adsorption. MD simulations further verify the thermal stability of maximum H<sub>2</sub>-loaded systems performed at different temperatures. Overall, the results highlight the effectiveness of transition metal decoration in tailoring the hydrogen adsorption and desorption behaviour of MoS<sub>2,</sub> guiding the design of next-generation 2D hydrogen storage materials.</p>

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DFT Study of Structural, Electronic, and Adsorption Properties of MoS2 Monolayer Functionalized with Sc and Hf

  • 期刊论文

  • 发表日期：

    2026年3月14日

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

摘要

Solid-state hydrogen storage materials with tunable properties are crucial for developing sustainable energy systems. In this work, we have investigated the structural, electrical, thermal, and adsorption–desorption properties of scandium (Sc)- and hafnium (Hf)-decorated MoS2 monolayers using density functional theory (DFT) and molecular dynamics (MD) simulations to evaluate their potential as a hydrogen storing medium. Both dopants preferentially occupy the hollow sites with strong binding energy of 3.56 eV and 4.21 eV; however, the high diffusion energy barrier of Sc and Hf atoms suppresses the clustering effect. The positive phonon spectrum and stable MD results at 300, 500, and 700 K confirm the dynamic and thermal stability of the decorated systems. Sc and Hf decoration substantially modify the electronic property of MoS2 by introducing a new energy state near the Fermi level, enabling stronger interaction with hydrogen. Sc-MoS2 exhibits a semiconductor-to-metallic transition at low H2 coverage, whereas Hf-decorated MoS2 retains its semiconducting nature even after adsorption. The decorated systems can hold up to eight H2 molecules (Sc-MoS2) with adsorption energy ranging from −0.48 eV to −0.24 eV per H2 molecule, while Hf-MoS2 can bind up to seven molecules, having adsorption energy in the range of −0.84 eV to −0.28 eV/H2. Although the resulting gravimetric density is still below the DOE target, these adsorption energies are within the range for reversible hydrogen adsorption. MD simulations further verify the thermal stability of maximum H2-loaded systems performed at different temperatures. Overall, the results highlight the effectiveness of transition metal decoration in tailoring the hydrogen adsorption and desorption behaviour of MoS2, guiding the design of next-generation 2D hydrogen storage materials.