In this study, we explored the reversible hydrogen storage capacity of Ni functionalized C₁₀ carbyne complex through density functional theory (DFT) and molecular dynamic (MD) calculations. ωB97X-D3/def2-TZVP and DLPNO-CCSD(T)/def2-TZVPP methods are used for the estimation of adsorption energies. NiC₁₀ complex is observed to be more sensitive toward hydrogen adsorption compared to isolated C₁₀ carbyne. The nH₂-NiC10 complexes are stable when n ≤ 5, and adsorption energies are in the range of − 0.89 to − 0.22 eV/H₂ molecule while the hydrogen storage capacity is about 1.11 to 5.33 wt% for hydrogen molecule. For desorption of H₂, molecular dynamic calculations are performed at ωB97X-D3 with def2-TZVP O using RCA ABMD package in which the complexes showed stability to desorption up to 2000 steps. This study illustrates the potential of nickel-doped carbyne C₁₀ complex for the storage of hydrogen and applications in fuel cells.

在这项研究中，我们通过密度泛函理论（DFT）和分子动力学（MD）计算探索了Ni功能化的C ₁₀卡炔络合物的可逆储氢能力。ωB97X-D3/def2-TZVP 和 DLPNO-CCSD(T)/def2-TZVPP 方法用于估算吸附能。_{与分离的 C 10}卡宾相比，观察到NiC ₁₀络合物对氢吸附更敏感。当n≤5时，nH ₂ -NiC10配合物稳定，吸附能范围为- 0.89至- 0.22 eV/H ₂分子，储氢量约为1.11至5.33 wt%氢分子。用于 H _2的解吸，使用 RCA ABMD 程序包在 ωB97X-D3 和 def2-TZVPO O 处进行分子动力学计算，其中复合物显示解吸稳定性高达 2000 步。这项研究说明了掺杂镍的碳炔 C ₁₀配合物在储氢和燃料电池应用方面的潜力。