Journal
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
Volume 37, Issue 6, Pages 5108-5113Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ijhydene.2011.12.095
Keywords
Cerium hydride; Density functional theory; Strongly-correlated electron system; Crystal structure
Categories
Funding
- National Nature Science Foundation of China [20971114]
- National Defense Pre-research Foundation of China [B1520110010]
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Ce can be loaded with H forming complicated continuous solid solution and compounds, and causing remarkable electronic-structure changes. First-principles pseudopotential plane wave method with adding a Hubbard parameter U for considering the strong Coulomb correlation between localized 4f electron is employed to investigate the electronic and structural properties of stoichiometric and nonstoichiometric face-centered cubic (fcc) Ce hydrides (CeHx, x = 2, 2.25, 2.5, 2.75 and 3, respectively.). The most remarkable result is the decreasing trend of the calculated lattice parameters with increasing H composition, which is resulted from the associated effects of the enhanced chemical bonding owing to the participation of Ce 5d electron and, the size effects owing to the small H atomic radius and the large volume of octahedral interstice thus in favor of reducing the atomic distance for the formation of chemical bonding between Ce and octahedral H atoms. Copyright (C) 2011, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.
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