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<p>This complete investigation presents a combined experimental and computational Approach to emergent high-performance nickel cobalt sulfide (NiCo<sub>2</sub>S<sub>4</sub>) nanostructures for Supercapacitor applications. NiCo<sub>2</sub>S<sub>4</sub> samples were synthesised via a two-step solvothermal Method at temperatures of 120–180&#xa0;°C (designated NCS1-NCS4) and scientifically characterised using XRD, BET, SEM, XPS and FTIR. The optimised NCS4 electrode exhibited a notable specific capacitance of 920.04 Fg<sup>− 1</sup> from cyclic voltammetry and 375 Fg<sup>− 1</sup> from galvanostatic Charge-discharge measurements. DFT calculations revealed that the (111) surface has the lowest surface energy (0.85 Jm<sup>− 2</sup>) and the highest electrochemical activity, while nickel vacancies have the lowest formation energy (1.8&#xa0;eV) under Ni-poor conditions. ML models achieved R<sup>2</sup> = 0.97 in predicting capacitance, with synthesis temperature identified as the most critical parameter (importance: 0.28). A Comparative analysis of simulated and experimental results showed excellent agreement (average deviation &lt; 5%). The symmetric supercapacitor device achieved an exceptional specific capacitance of 1234.89 Fg<sup>− 1</sup>, an energy density of 42.9 Whkg<sup>− 1</sup>, a power density of 735 Wkg<sup>− 1</sup>, and 82.82% capacitance retention after 5000 cycles. Pre-fabrication analysis indicated optimal mass loading of 1.5&#xa0;mg cm<sup>− 2</sup> and electrode thickness of 200&#xa0;nm for device development. This integrated methodology provides a comprehensive framework for the rational design of transition metal sulfide electrodes, with applications in electric automobiles, portable semiconductor technology, renewable energy storage, and industrial power systems.</p> Graphical Abstract <p></p>

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Solvothermal synthesis of nickel cobalt sulfide nanostructures for high-performance electrochemical supercapacitors an integrated experimental, computational and machine learning approach

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年7月6日

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  • Suraj D. Pathan,
  • Bismilla B. Mulla,
  • Mahendra R. Waikul,
  • Nanaji G. Durge

摘要

This complete investigation presents a combined experimental and computational Approach to emergent high-performance nickel cobalt sulfide (NiCo2S4) nanostructures for Supercapacitor applications. NiCo2S4 samples were synthesised via a two-step solvothermal Method at temperatures of 120–180 °C (designated NCS1-NCS4) and scientifically characterised using XRD, BET, SEM, XPS and FTIR. The optimised NCS4 electrode exhibited a notable specific capacitance of 920.04 Fg− 1 from cyclic voltammetry and 375 Fg− 1 from galvanostatic Charge-discharge measurements. DFT calculations revealed that the (111) surface has the lowest surface energy (0.85 Jm− 2) and the highest electrochemical activity, while nickel vacancies have the lowest formation energy (1.8 eV) under Ni-poor conditions. ML models achieved R2 = 0.97 in predicting capacitance, with synthesis temperature identified as the most critical parameter (importance: 0.28). A Comparative analysis of simulated and experimental results showed excellent agreement (average deviation < 5%). The symmetric supercapacitor device achieved an exceptional specific capacitance of 1234.89 Fg− 1, an energy density of 42.9 Whkg− 1, a power density of 735 Wkg− 1, and 82.82% capacitance retention after 5000 cycles. Pre-fabrication analysis indicated optimal mass loading of 1.5 mg cm− 2 and electrode thickness of 200 nm for device development. This integrated methodology provides a comprehensive framework for the rational design of transition metal sulfide electrodes, with applications in electric automobiles, portable semiconductor technology, renewable energy storage, and industrial power systems.

Graphical Abstract