H2 adsorptions to CuRg (Rg\u2009=\u2009He-Kr) cation I and II series

Abstract

Structures and stabilities of H2 adsorption to CuRg (Rg\u2009=\u2009He-Kr) cation I and II series are performed at CCSD(T) theoretical level with extended basis sets. “T-shaped” structures of H2 adsorptions to Cu or Rg atoms with different dissociation energies can be found (H2-CuRgQ or H2-RgCuQ). Further calculations confirm the adsorptions of two H2 ligands (H2-CuKrQ-H2). The Rg\u2009=\u2009Kr series show enhanced stabilities and good dehydrogenation abilities, suggesting potential applications in hydrogen storage applications.