The hydrogen storage behavior of alkali and alkaline-earth metal (AM=Li, Na, K, Mg, Ca) atoms decorated C₂₄ fullerene was investigated by using density functional theory (DFT) study. Our results indicate that the AM atoms prefer to adsorb atop the center of tetragon of C₂₄ fullerene with the largest binding energy than other possible adsorption sites. Moreover, the hydrogen storage gravimetric density of 24H₂/6Li/C₂₄, 24H₂/6Na/C₂₄ and 36H₂/6Ca/C₂₄ configurations reaches up to 12.7 wt.%, 10.1 wt.% and 12 wt.%, higher than the year 2020 target from the US department of energy (DOE). Also, the average adsorption energies of H₂ molecules of the 24H₂/6Li/C₂₄, 24H₂/6Na/C₂₄ and 36H₂/6Ca/C₂₄ configurations are –0.198 eV/H₂, –0.164 eV/H₂ and –0.138 eV/H₂, locate the desirable range under the physical adsorption at near ambient conditions. These findings will have important implications on designing new hydrogen storage materials in the future.

利用密度泛函理论（DFT）研究了装饰有C ₂₄富勒烯的碱金属和碱土金属（AM = Li，Na，K，Mg，Ca）原子的储氢行为。我们的结果表明，与其他可能的吸附位点相比，AM原子更喜欢以最大的结合能吸附在C ₂₄富勒烯的四边形中心。此外，24H的储氢重量密度₂ / 6Li / C ₂₄，24H ₂ / 6NA / C ₂₄和36H ₂ / 6CA / C _24点的配置达到高达12.7％（重量），10.1％（重量）和12％（重量），高于美国能源部（DOE）的2020年目标。而且，H的平均吸附能_2个分子24H的₂ / 6Li / C ₂₄，24H ₂ / 6NA / C ₂₄和36H ₂ / 6CA / C _24点的配置是-0.198伏特/ H ₂，-0.164伏特/ H ₂和-0.138伏特/ H ₂，在接近环境条件下，在物理吸附条件下确定理想的范围。这些发现将对将来设计新的储氢材料具有重要意义。