IFISUR   23398
INSTITUTO DE FISICA DEL SUR
Unidad Ejecutora - UE
congresos y reuniones científicas
Título:
DFT study of the hydrogen storage in a vacancy zone of an iron-nickel cell
Autor/es:
G. CANTO; I. SALAZAR-EHUAN; J. GONZÁLEZ-SÁNCHEZ; R. QUIJANO; S. SIMONETTI
Lugar:
Córdoba
Reunión:
Congreso; 5º Congreso Nacional - 4° Congreso Iberoamericano -HIDRÓGENO Y FUENTES SUSTENTABLES DE ENERGíA- HYFUSEN 2013; 2013
Institución organizadora:
HYFUSEN 2013
Resumen:
Calculations using the SIESTA code have been performed to study the location of one and two hydrogens in a vacancy zone of a Fe50Ni50 cell. H debilitates the original metal-metal bonds by forming strong interactions with the metallic matrix. The Fe-H interaction is stronger than the Ni-H interaction. The H-metal excharge contributes to this process. After first H atom adsorption, the strength of the nearest Fe-Fe, Fe-Ni and Ni-Ni bonds decreases to about 89 %, 15% and 1%, respectively.  Then, the Fe-Fe bond is the most affected. The adsorption of an additional H atom modified the metal-metal strength in a lesser percent. Then, no additional decohesion is observed in the metallic bonds when two H atoms are present but in this case more metallic bonds are affected.  The H-H interaction is small; an H2 molecule is not formed in the vacancy zone of the Fe50Ni50 cell.