H2 adsorptions to CuRg (Rg = He-Kr) cation I and II series
- 35 Downloads
Structures and stabilities of H2 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 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 = Kr series show enhanced stabilities and good dehydrogenation abilities, suggesting potential applications in hydrogen storage applications.
KeywordsH2 adsorption Dissociation energy IR intensity
This study received financial support from the NSFC (No. U1404210) and HASTIT (No. 15HASTIT015).