info:eu-repo/semantics/article
Hydrogen storage in Zr0.9Ti0.1(Ni0.5Cr0.5-xVx)2 Laves phase, with x = 0, 0.125, 0.25, 0.375, 0.5. A theoretical approach
Fecha
2018-08-16Registro en:
Robina Merlino, Ariana Melisa; Bechthold, Pablo Ignacio; Juan, Alfredo; Pistonesi, Carolina; Pronsato, Maria Estela; Hydrogen storage in Zr0.9Ti0.1(Ni0.5Cr0.5-xVx)2 Laves phase, with x = 0, 0.125, 0.25, 0.375, 0.5. A theoretical approach; Elsevier Ltd.; International Journal of Hydrogen Energy; 43; 33; 16-8-2018; 16085-16091
0360-3199
CONICET Digital
CONICET
Autor
Robina Merlino, Ariana Melisa
Bechthold, Pablo Ignacio
Juan, Alfredo
Pistonesi, Carolina
Pronsato, Maria Estela
Resumen
Density functional calculations were performed on Zr0.9Ti0.1(Ni0.5Cr0.5-xVx)2 Laves Phase, with x = 0, 0.125, 0.25, 0.375 and 0.5, in order to study its H absorption capacity. Binding energy, electronic structure and bonding were analyzed for the intermetallic compound with different V content and increasing amounts of hydrogen. The optimized geometry was found in good agreement with experimental data of the C14 Laves phase. Hydrogen locates preferentially in A2B2 tetrahedral sites in the AB2 matrix (A = Zr, Ti; B = Ni, Cr, V) but AB3 and B4sites are also stable. The volume of the intermetallic and the H binding energy increases with vanadium content. Theoretically H absorption is possible up to 4.5 H/F.U. but the strongest binding energy is achieved with 3 H/F. U. The main contribution to density of states is due to d states of all components of the structure and an H-metal bonding is observed in the range −10 to −4 eV.