In this work, we have performed density functional theory-based calculations to study the adsorption of H₂ molecules on germanene decorated with alkali atoms (AM) and transition metal atoms (TM). The cohesive energy indicates that interaction between AM (TM) atoms and germanene is strong. The values of the adsorption energies of H₂ molecules on the AM or TM atoms are in the range physisorption. The K-decorated germanene has the largest storage capacity, being able to bind up to six H₂ molecules, whereas the Au and Na atoms adsorbed five and four H₂ molecules, respectively. Li and Ag atoms can bind a maximum of three H₂ molecules, while Cu-decorated germanene only adsorbed one H₂ molecule. Formation energies show that all the studied cases of H₂ molecules adsorbed on AM and TM atom-decorated germanene are energetically favorable. These results indicate that decorated germanene can serve as a hydrogen storage system.

在这项工作中，我们已经进行了基于密度泛函理论的计算，以研究H ₂分子在装饰有碱原子（AM）和过渡金属原子（TM）的锗烯上的吸附。内聚能表明AM（TM）原子与锗烯之间的相互作用很强。H ₂分子在AM或TM原子上的吸附能的值在物理吸附范围内。K修饰的锗烯具有最大的存储容量，最多可以结合六个H ₂分子，而Au和Na原子分别吸附五个和四个H ₂分子。Li和Ag原子最多可以结合三个H ₂分子，而用Cu装饰的锗烯仅吸附一个H ₂分子。形成能表明，所有研究的案例表明，吸附在AM和TM原子修饰的锗烯上的H ₂分子在能量上都是有利的。这些结果表明装饰的锗烯可以用作储氢系统。