Demand of efficient energy storage materials increases day by day due to high energy production rate. Hydrogen energy is considered as currency for next generation because it has numerous applications in routine life where industry has safely used hydrogen for decades in petroleum refining, glass purification, fertilizer production, pharmaceuticals, and aerospace applications. In this line, an attempt has been made to design new systems for possible hydrogen storage. Advanced quantum chemical techniques are used by employing Density Functional Theory (DFT) at B3LYP/6-31G(d,p) level. Incorporation of metals in inorganic nanoclusters always enhanced the adsorption of an analyte. In this study, the design of new gallium nitride (G₁₂N₁₂) nanoclusters by encapsulation with alkali metals (Li, Na and K) has been presented. Adsorption of H₂ on these deigned systems is examined through various parameters like interaction energy, band gap, dipole moment, natural bonding orbitals analysis, and molecular electrostatic potential analysis. Further, global indices of reactivity are also used to unveil the natural stability and reactivity of these designed systems. Presence of different charge sites in designed systems indicated that the adsorption of hydrogen significantly enhances the charge shifting rate. Large values of natural bonding orbitals also found in support of large dipole moment values. Overall, narrow band gap with maximum charge transfer rate is found in all the designed systems, which suggested that these designed systems are efficient candidates for maximum hydrogen adsorption and storage purposes. Finally, a recommendation has been made for the experimentalists to consider these novel systems for the development of next generation hydrogen storage materials.

由于高能量生产率，对高效储能材料的需求日益增加。氢能被认为是下一代的货币，因为它在日常生活中有着广泛的应用，数十年来，工业在石油精炼、玻璃净化、肥料生产、制药和航空航天应用中安全地使用氢。在这方面，已经尝试设计用于可能的储氢的新系统。通过在 B3LYP/6-31G(d,p) 级别采用密度泛函理论 (DFT)，使用先进的量子化学技术。在无机纳米团簇中掺入金属总是能增强对分析物的吸附。本研究设计了新型氮化镓（G ₁₂ N ₁₂) 通过用碱金属 (Li、Na 和 K) 封装的纳米团簇已被提出。H _{2 的}吸附通过相互作用能、带隙、偶极矩、自然键轨道分析和分子静电势分析等各种参数对这些设计的系统进行检查。此外，还使用全球反应性指数来揭示这些设计系统的自然稳定性和反应性。设计系统中不同电荷位点的存在表明氢的吸附显着提高了电荷转移率。还发现自然键合轨道的大值支持大偶极矩值。总体而言，在所有设计的系统中都发现了具有最大电荷转移率的窄带隙，这表明这些设计的系统是实现最大氢吸附和存储目的的有效候选者。最后，