Behaviors and interactions of H2 absorption to CuRn+. (8th November 2018)

• Record Type: Journal Article
• Authors: Li, Xinying; Cao, Xue
• Is Part Of: International journal of hydrogen energy. Volume 43:Number 45(2018)
• Page Start: 20892
• Page End: 20899
• Publication Date: 2018-11-08
• Subjects: H2-absorption -- Structure and stability -- Infrared radiation spectrum -- Covalence; Hydrogen as fuel -- Periodicals; Hydrogène (Combustible) -- Périodiques; Hydrogen as fuel; Periodicals; 665.81
• DOI: 10.1016/j.ijhydene.2018.09.073
• Languages: English
• ISSNs: 0360-3199

Abstract

Abstract: Behaviors of H2 -absorption to CuRn + have been investigated at the CCSD(T) theoretical level. The "T-shaped" H2 -absorption to the Cu or to Rn atom can be found with different binding energies, and it can be characterized by infrared radiation spectrum. The three-atom Cu/Rn⋯H2 interactions are investigated by AIM theory, topological analysis on electron density function, delocalization index, and independent gradient model analysis. It characterizes the partial covalent character for the Cu⋯H2 interactions and van der Waals character for the Rn⋯H2 interactions. Consistencies show the reliability of bond critical point properties for the present three-atom Cu/Rn⋯H2 interactions due to the very small HH distances. Highlights: T-shaped structures were found for H2 -absorption to CuRn + . H2 -absorption to Cu/Rn atom can be characterized by IR spectrum. BCP properties for atom-pair interaction can work for present three-atom interaction. Partial covalent character for Cu⋯H2 and vdW character for Rn⋯H2 interactions.