The geometries, structural stability, electrical and magnetic characteristics of pure and multiple palladium (Pd)-adsorbed graphene, followed by hydrogen adsorption, are investigated using first-principles calculations with the density functional theory. In the DFT-D2 technique, first-principles computations with the van der Waals interaction are done using the generalized gradient approximation. In a 4 × 4 supercell, the adsorption energy per Pd atom is found to be 1.20 eV in the optimal adsorption shape. The bandgap of 51 meV has opened in multiple Pd-decorated graphene, according to band calculations. This band’s opening is ascribed to a symmetry break. The binding energy for hydrogen adsorption in optimal double Pd-decorated graphene was determined to be in the range of (0.14–0.73) eV per hydrogen molecule, indicating that Pd-decorated graphene might be used as a hydrogen storage material.

中文翻译：

---

多个钯装饰石墨烯上的储氢

使用密度泛函理论的第一性原理计算研究了纯和多重钯 (Pd) 吸附石墨烯的几何形状、结构稳定性、电学和磁学特性，然后是氢吸附。在 DFT-D2 技术中，范德华相互作用的第一性原理计算是使用广义梯度近似来完成的。在一个4 × 4在超级电池中，每个 Pd 原子的吸附能量在最佳吸附形状下为 1.20 eV。根据能带计算，51 meV 的带隙已在多个 Pd 装饰的石墨烯中打开。该带的开口归因于对称性破坏。最佳双 Pd 修饰的石墨烯中氢吸附的结合能被确定在每个氢分子 (0.14-0.73) eV 的范围内，表明 Pd 修饰的石墨烯可用作储氢材料。