H2 adsorptions to CuRg (Rg = He-Kr) cation I and II series

Structures and stabilities of H-2 adsorption to CuRg (Rg = He-Kr) cation I and II series are performed at CCSD(T) theoretical level with extended basis sets. T-shaped structures of H-2 adsorptions to Cu or Rg atoms with different dissociation energies can be found (H-2-CuRg(Q) or H-2-RgCu(Q)). Further calculations confirm the adsorptions of two H-2 ligands (H-2-CuKrQ-H-2). The Rg = Kr series show enhanced stabilities and good dehydrogenation abilities, suggesting potential applications in hydrogen storage applications.