Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
11011660 | International Journal of Hydrogen Energy | 2018 | 12 Pages |
Abstract
The structural, electronic, vibrational and thermodynamic properties of Zr1âxHfxCoH3 (x = 0.0, 0.2, 0.4, 0.5, 0.6, 0.8, 1.0) are investigated using first principles approach based on the virtual crystal approximation (VCA). The results indicate the series Zr1âxHfxCoH3 have the similar physical properties. When Hf concentration increases gradually, the lattice parameter reduces and the thermodynamic stability first decreases and then increases, respectively. The calculated results of charge distributions and electron localization function (ELF) suggest that the interactions of HCo and HZr1âxHfx are primarily metallic with a small covalent component. The band structure and the corresponding density of states (DOS) around the Fermi level (Ef) indicate the metallicity enhances and the electrical conductivity is better with increasing Hf content. The phonon density of states imply that with the increase of Hf content, the covalent interactions between H(4c2) and Zr1âxHfx are weakened, while the covalent interactions between H(8f1) and Zr1âxHfx basically remained unchanged (H(4c2) and H(8f1) represent the hydrogen atoms occupying 4c2 and 8f1 site, respectively), which is consistent with the results of charge density. Finally, the thermodynamic properties are obtained and discussed on the base of the obtained vibrational properties.
Related Topics
Physical Sciences and Engineering
Chemistry
Electrochemistry
Authors
Junchao Liu, Huilei Han, Xiaotong Zhang, Shichang Li, Sang Ge, Guanghui Zhang, Tao Gao,