The metal-decorated two-dimensional materials have the potential to be considered as onboard hydrogen storage materials, as they have a high surface area and fast kinetics. Here, the application of titanium atom (Ti) decoration on the nitrogen-rich BeN₄ monolayer for hydrogen storage is studied by means of Density Functional Theory (DFT). BeN₄ is made up of five and six-membered rings and has been synthesized using high-pressure nanofabrication in the recent past. The binding energy of the Ti-decorated BeN₄ monolayer comes out to be −2.04 eV indicating that an energetically stable complex is formed after metal decoration. The spin-polarized partial density of states (PDOS) implies that semimetal BeN₄ becomes magnetic after Ti decoration. The charge transfer analysis validates transfer of charge from the Ti metal atom toward the BeN₄ monolayer. The Ti-decorated BeN₄ (BeN₄ + Ti) can bind seven hydrogen molecules via Kubas interactions with average adsorption energy and desorption temperature of −0.36 eV/H₂ and 512 K, correspondingly satisfying DOE’s criteria. The ab initio molecular dynamics (AIMD) simulations ensure the structural integrity of the BeN₄ + Ti complex at 300 K. The high diffusion energy barrier reduces the probability of metal–metal clustering formation. The storage capacity of the BeN₄ + Ti complex comes out to be 14.21 gravimetric wt% of hydrogen. The present electronic and molecular level study signifies that the Ti-decorated nitrogen-rich BeN₄ monolayer has the potential to fulfill the requirements to be considered as an energy storage material.

金属装饰的二维材料有可能被视为机载储氢材料，因为它们具有高表面积和快速动力学。在这里，利用密度泛函理论 (DFT) 研究了钛原子 (Ti) 修饰在富氮 BeN _{4单层上的储氢应用。}BeN ₄由五元环和六元环组成，最近已通过高压纳米加工合成。_{Ti 装饰的 BeN 4}单层的结合能为 -2.04 eV，表明金属装饰后形成了能量稳定的复合物。自旋极化偏态密度 (PDOS) 意味着半金属 BeN ₄Ti装饰后变得有磁性。电荷转移分析验证了电荷从 Ti 金属原子向 BeN ₄单层的转移。Ti 修饰的 BeN ₄ (BeN ₄  + Ti) 可以通过Kubas 相互作用结合七个氢分子，平均吸附能和解吸温度为 -0.36 eV/H ₂和 512 K，相应地满足 DOE 的标准。从头算分子动力学 (AIMD) 模拟确保 BeN ₄  + Ti 络合物在 300 K 时的结构完整性。高扩散能垒降低了金属-金属簇形成的可能性。BeN _{4的存储容量} + Ti 复合物含有 14.21 重量百分比的氢。目前的电子和分子水平研究表明，Ti 装饰的富氮 BeN ₄单层有可能满足被视为储能材料的要求。