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Published on: March 19, 2019
H2 adsorptions to CuRg (Rg = He-Kr) cation I and II series
Li Xinying1,2, Cao Xue3
1Institute of Computational Materials Science, School of Physics and Electronics, Henan University, Kaifeng, 475004, People's Republic of China. lxying@vip.henu.edu.cn.
Abstract:
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.
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