skip to main content

Title: Curvature and ionization-induced reversible hydrogen storage in metalized hexagonal B{sub 36}

The synthesis of quasiplanar boron clusters (B{sub 36}) with a central hexagonal hole provides the first experimental evidence that a single-atomic-layer borophene with hexagonal vacancies is potentially viable [Z. Piazza, H. Hu, W. Li, Y. Zhao, J. Li, and L. S. Wang, Nat. Commun. 5, 3113 (2014)]. However, owing to the hexagonal holes, tunning the electronic and physical properties of B{sub 36} through chemical modifications is not fully understood. Based on (van der Waals corrected-) density functional theory, we show that Li adsorbed on B{sub 36} and B{sub 36}{sup −} clusters can serve as reversible hydrogen storage media. The present results indicate that the curvature and ionization of substrates can enhance the bond strength of Li due to the energetically favorable B 2p-Li 2p orbitals hybridization. Both the polarization mechanism and the orbital hybridization between H-s orbitals and Li-2s2p orbitals contribute to the adsorption of H{sub 2} molecules and the resulting adsorption energy lies between the physisorbed and chemisorbed states. Interestingly, the number of H{sub 2} in the hydrogen storage medium can be measured by the appearance of the negative differential resistance behavior at different bias voltage regions. Furthermore, the cluster-assembled hydrogen storage materials constructed by metalized B{sub 36} clustersmore » do not cause a decrease in the number of adsorbed hydrogen molecules per Li. The system reported here is favorable for the reversible hydrogen adsorption/desorption at ambient conditions.« less
Authors:
; ;  [1] ;  [2] ;  [3] ;  [4]
  1. Key Laboratory of Radio Frequency and Micro-Nano Electronics of Jiangsu Province, Nanjing University of Posts and Telecommunications, Nanjing 210023 (China)
  2. (China)
  3. Nanjing National Laboratory of Microstructures, Nanjing University, Nanjing 210093 (China)
  4. Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031 (China)
Publication Date:
OSTI Identifier:
22415380
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 19; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ADSORPTION; CHEMISORPTION; DENSITY FUNCTIONAL METHOD; DESORPTION; ELECTRIC POTENTIAL; HYBRIDIZATION; HYDROGEN; HYDROGEN STORAGE; MOLECULES; PHYSICAL PROPERTIES; POLARIZATION; SUBSTRATES; SYNTHESIS; VAN DER WAALS FORCES