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Title: Theoretical study of hydrogen adsorption on Ca-decorated C{sub 48}B{sub 12} clusters

The hydrogen adsorption on Ca-decorated C{sub 48}B{sub 12} clusters is studied using density functional theory. The favorable binding site for Ca atom is the hexagonal C{sub 4}B{sub 2} rings. The strong interaction between Ca atoms and C{sub 48}B{sub 12} cluster hinders the aggregation of Ca atoms on the cluster surface. C{sub 48}B{sub 12} is an electron deficient system with a large electron affinity of 2.952 eV. The decorated Ca atoms transfer their electrons to the cluster easily. The net charges on the Ca atoms are in the range of 1.101 to 1.563 e. When H{sub 2} molecules approach the Ca atoms, they are moderately polarized and adsorbed around the Ca atoms in molecular form. The adsorption strength can reach up to 0.133 eV/H{sub 2}. Each Ca atom in the Ca-decorated C{sub 48}B{sub 12} complexes can adsorb three H{sub 2} molecules. The fully decorated C{sub 48}B{sub 12}Ca{sub 6} can hold up to 18 H{sub 2} molecules.
Authors:
;  [1]
  1. Key Laboratory of Atomic and Molecular Physics & Functional Materials of Gansu Province, College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou 730070 (China)
Publication Date:
OSTI Identifier:
22492361
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Advances; Journal Volume: 5; Journal Issue: 9; Other Information: (c) 2015 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ADSORPTION; AFFINITY; AGGLOMERATION; ATOMIC CLUSTERS; ATOMS; BORON; CALCIUM; CARBON; DENSITY FUNCTIONAL METHOD; ELECTRONS; EV RANGE; HYDROGEN; MOLECULAR CLUSTERS; MOLECULES; SURFACES