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<p>The impact of TM (Mn, Fe, Co, Cu, Ni, Zn)-doped on the electronic and catalytic properties of MoSe<sub>2</sub> monolayer is reported using first-principles in density functional theory (DFT). The ‘Se’ atoms in MoSe<sub>2</sub> ML are substituted by the TM atoms. The MoSe2 ML shows significant electrocatalytic properties due to substitutional doping. The stability of pristine MoSe<sub>2</sub> ML is estimated using the negative formation energy of − 6.62&#xa0;eV. The thermal stability of the MoSe2 ML is assessed using the Nose–Hoover thermostat (NVT) algorithm. The thermal stability is maintained for 5&#xa0;ps without any configurational distortion in the MoSe<sub>2</sub> ML. The pristine MoSe<sub>2</sub> ML is suitable as a photocatalyst with a bandgap &gt; 1.23&#xa0;eV. However, the catalytic efficiency is low. Thus, to enhance the catalytic efficiency, substitutional TM doping is studied. Catalytic efficiency is estimated using the Gibbs free energy (ΔG<sub>H</sub>). Among the TM-doped MoSe2 MLs, Mn-, Fe-, Ni-, and Cu-doped MoSe2 MLs have ΔGH = − 0.066, − 0.085, − 0.018, and − 0.003&#xa0;eV, respectively. These values are close to the ideal value of ΔG<sub>H</sub> = 0. The obtained values are outperforming the conventional ‘Pt’ atom that has a ΔG<sub>H</sub> of − 0.1&#xa0;eV.</p>

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Study of catalytic behaviour for TM (Mn, Fe, Co, Cu, Ni, Zn)-doped MoSe2 monolayer using first-principles DFT approach

  • 期刊论文

  • 发表日期：

    2026年3月5日

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  • S. N. Jaiswal,
  • Bramha P. Pandey,
  • Neha Mishra,
  • Santosh Kumar

摘要

The impact of TM (Mn, Fe, Co, Cu, Ni, Zn)-doped on the electronic and catalytic properties of MoSe2 monolayer is reported using first-principles in density functional theory (DFT). The ‘Se’ atoms in MoSe2 ML are substituted by the TM atoms. The MoSe2 ML shows significant electrocatalytic properties due to substitutional doping. The stability of pristine MoSe2 ML is estimated using the negative formation energy of − 6.62 eV. The thermal stability of the MoSe2 ML is assessed using the Nose–Hoover thermostat (NVT) algorithm. The thermal stability is maintained for 5 ps without any configurational distortion in the MoSe2 ML. The pristine MoSe2 ML is suitable as a photocatalyst with a bandgap > 1.23 eV. However, the catalytic efficiency is low. Thus, to enhance the catalytic efficiency, substitutional TM doping is studied. Catalytic efficiency is estimated using the Gibbs free energy (ΔGH). Among the TM-doped MoSe2 MLs, Mn-, Fe-, Ni-, and Cu-doped MoSe2 MLs have ΔGH = − 0.066, − 0.085, − 0.018, and − 0.003 eV, respectively. These values are close to the ideal value of ΔGH = 0. The obtained values are outperforming the conventional ‘Pt’ atom that has a ΔGH of − 0.1 eV.