Adsorption of hydrogen on graphdiyne (GDY) and boron-graphdiyne (BGDY) doped with palladium clusters has been investigated by performing density functional calculations. Pd₆ fits well on the large holes of those porous layers, preserving its octahedral structure in GDY and changing it to a capped trigonal bipyramid structure in BGDY. Pd₆GDY adsorbs up to five H₂ molecules with sizable adsorption energies, two dissociated and three nondissociated. The dissociation barrier of H₂ on the Pd₆GDY cluster is 0.58 eV. Pd₆BGDY can adsorb up to six molecules, three dissociated and three nondissociated, and the dissociation barrier of H₂ on Pd₆BGDY is 0.23 eV. In both cases, the dissociation barriers are substantially smaller than the corresponding dissociation barriers on undoped GDY and BGDY. The Pd clusters saturated with hydrogen can be viewed as nanohydrides. Spilling of the adsorbed hydrogen atoms toward the GDY and BGDY substrates is hindered by large activation barriers. We then propose using BGDY and GDY layers as support platforms for metal nanohydrides. The amount of stored hydrogen using Pd as the dopant is below the target of 6% of hydrogen in weight, but replacing Pd by a lighter metal with similar or higher affinity for hydrogen would substantially enhance the storage.

中文翻译：

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用于储氢的负载型金属纳米氢化物

通过执行密度泛函计算研究了氢在掺杂钯簇的石墨二炔 (GDY) 和硼-石墨二炔 (BGDY) 上的吸附。Pd ₆很好地适合这些多孔层的大孔，在 GDY 中保留其八面体结构，而在 BGDY 中将其变为封顶三角双锥结构。Pd ₆ GDY 最多可吸附五个具有相当大吸附能的 H ₂分子，其中两个是离解的，三个是非离解的。Pd ₆ GDY簇上H ₂的离解能垒为0.58 eV。Pd ₆ BGDY最多可吸附六个分子，三个离解的和三个未离解的，H ₂在Pd _{6上的解离势垒}BGDY 为 0.23 eV。在这两种情况下，解离势垒都大大小于未掺杂 GDY 和 BGDY 上相应的解离势垒。氢饱和的 Pd 簇可以看作是纳米氢化物。吸附的氢原子向 GDY 和 BGDY 基板的溢出受到大活化势垒的阻碍。然后我们建议使用 BGDY 和 GDY 层作为金属纳米氢化物的支撑平台。使用 Pd 作为掺杂剂的储氢量低于氢重量的 6% 的目标，但用对氢具有相似或更高亲和力的更轻金属代替 Pd 将显着提高储氢量。