Nickel induced iono-covalent character of hydrogen in RbMgH3 from first principles
Language
en
Article de revue
This item was published in
Chemical Physics Letters. 2011, vol. 516, n° 4-6, p. 174-176
Elsevier
English Abstract
The large ionic character in hexagonal perovskite RbMgH<sub>3</sub> is reduced by selective substitutions by Ni followed by full geometry optimization within DFT leading to preserve the structure and symmetry of the pristine ...Read more >
The large ionic character in hexagonal perovskite RbMgH<sub>3</sub> is reduced by selective substitutions by Ni followed by full geometry optimization within DFT leading to preserve the structure and symmetry of the pristine hydride. From the Bader charge analysis, an increasingly iono-covalent character is introduced with larger amounts of Ni substituting to Mg. For the Ni rich composition RbMg<sub>1/3</sub>Ni<sub>2/3</sub>H<sub>3</sub>, found most stable from cohesive energies, the charge on H decreases down to −0.2. This peculiar behavior should enable enhancing the kinetics of H release for potential applications.Read less <
Origin
Hal imported