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<p>H<sub>2</sub> adsorption properties of alkali metal (AM), alkaline-earth metal (AEM) and transition metal (TM) decorated C<sub>8</sub> nanocluster was systematically investigated using density functional theory. The metal atoms considered for decoration are Li, Na, K, Be, Mg, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn. Among these Be, Ti, V, Cr, Mn, Fe, Cu and Zn decoration distorts the C<sub>8</sub> nanocluster and therefore not suitable for hydrogen storage. Only Co and Ni decorated C<sub>8</sub> nanocluster show thermodynamically favourable H<sub>2</sub> adsorption at ambient conditions with respective H<sub>2</sub> adsorption energy (H<sub>2</sub> uptake capacity) of 0.48&#xa0;eV (4.94 wt%) and 0.76&#xa0;eV (2.55 wt%) using electronic structure calculations. Co and Ni decorated C<sub>8</sub> nanocluster show better hydrogen storage performance at ambient conditions as well as for wide range of temperature and pressure than other structures considered.</p>

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Metal decorated C8 nanocluster for hydrogen storage: A density functional theory study

  • 期刊论文

  • 发表日期：

    2026年4月22日

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  • Mahima J. Patel,
  • Ajay Chaudhari

摘要

H2 adsorption properties of alkali metal (AM), alkaline-earth metal (AEM) and transition metal (TM) decorated C8 nanocluster was systematically investigated using density functional theory. The metal atoms considered for decoration are Li, Na, K, Be, Mg, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn. Among these Be, Ti, V, Cr, Mn, Fe, Cu and Zn decoration distorts the C8 nanocluster and therefore not suitable for hydrogen storage. Only Co and Ni decorated C8 nanocluster show thermodynamically favourable H2 adsorption at ambient conditions with respective H2 adsorption energy (H2 uptake capacity) of 0.48 eV (4.94 wt%) and 0.76 eV (2.55 wt%) using electronic structure calculations. Co and Ni decorated C8 nanocluster show better hydrogen storage performance at ambient conditions as well as for wide range of temperature and pressure than other structures considered.