Layered carbon materials can be useful as supports for catalytic metallic nanoparticles in different applications. Also, doping porous carbons with metal atoms and nanoparticles enhances the hydrogen storage capacity of those materials. We have investigated the adsorption of transition metal atoms and small clusters on boron graphdiyne (BGDY) using density functional theory. This layered material contains uniformly distributed large hexagonal holes that can host the metal clusters. Single V, Co and Pd atoms sit at the hexagon corners, near the B atoms. Their binding energies are large enough to make the systems suitable for single-atom catalysis but atomic diffusion cannot be overlooked. Formation of dimers of those three elements near the hexagon corners is preferred over decoration by two separated atoms. The octahedral structure of the free hexamers is preserved on adsorption of V6 and Co6, but it changes in Pd6. The adsorption sites of the three hexamers are different. The adsorption energies of single atoms, dimers and hexamers on BGDY are substantially larger than those on pristine graphene, and similar to those on graphdiyne, but the larger holes existing in BGDY make this system better tuned for some applications.
