Identifying a nanostructure suitable for hydrogen storage presents a promising avenue for the secure and cost-effective utilization of hydrogen as a green energy source. This study introduces a systematic approach for selecting optimal doping on porous materials, emphasizing the intricate interplay between doping with the material's structure and the interaction between doping and hydrogen. Our proposed approach serves as a framework for evaluating and predicting the performance of doped materials. To validate the efficacy of our strategy, we conduct a comprehensive investigation in carbon nanotubes (CNTs). Applying our criteria, we systematically screen several dopants in CNTs. The results highlight Cu-doped CNTs as promising candidates for hydrogen storage applications. Focusing on Cu-doped CNTs, we analyze binding energy, charge transfer, partial density of states (PDOS), and desorption temperature to assess the performance of modified CNTs. Additionally, we explore the feasibility of doped CNTs featuring various sizes of copper clusters and the effect on the release temperature, i.e., complete regeneration. The findings indicate that incorporating 5 to 6% copper impurity onto CNT surfaces renders these nanostructures highly applicable for reversible hydrogen storage near ambient conditions.

确定适合储氢的纳米结构为安全且经济高效地利用氢作为绿色能源提供了一条有前途的途径。这项研究介绍了一种选择多孔材料最佳掺杂的系统方法，强调掺杂与材料结构之间复杂的相互作用以及掺杂与氢之间的相互作用。我们提出的方法可作为评估和预测掺杂材料性能的框架。为了验证我们策略的有效性，我们对碳纳米管（CNT）进行了全面的研究。应用我们的标准，我们系统地筛选了碳纳米管中的几种掺杂剂。结果表明，铜掺杂碳纳米管是储氢应用的有希望的候选者。我们重点关注铜掺杂碳纳米管，分析结合能、电荷转移、部分态密度 (PDOS) 和解吸温度，以评估改性碳纳米管的性能。此外，我们还探讨了具有不同尺寸铜簇的掺杂碳纳米管的可行性以及对释放温度（即完全再生）的影响。研究结果表明，在 CNT 表面掺入 5% 至 6% 的铜杂质使这些纳米结构非常适用于接近环境条件的可逆储氢。