Theoretical design of stable hydride clusters: isoelectronic transformation in the EnAl4−nH7+n series

Carolina Giraldo, Franklin Ferraro, C. Z. Hadad, Lina Riuz, William Tiznado, Edison Osorio

Resultado de la investigación: Contribución a una revistaArtículo

2 Citas (Scopus)

Resumen

New stable hydrogen-rich metallic hydrides are designed by systematic transformations of the stable known Al4H7 species, carried out by successive isoelectronic substitutions of one aluminum atom by one E-H unit at a time (where E = Be, Mg, Ca, Sr and Ba atoms). Searches on the potential energy surfaces (PESs) of EAl3H8 , E2Al2H9 , E3AlH10 and E4H11 systems indicate that structural analogues of Al4H7 become higher energy isomers as the number of E-H units increases. The electronic descriptors: Vertical Electron Affinity (VEA), Vertical Ionization Potential (VIP) and the HOMO-LUMO gap, suggest that the systems composed of EAl3H8 , E2Al2H9 , E3AlH10 , with E = Be and Mg, would be the most stable clusters. Additionally, for a practical application, we found that the Be-H and Mg-H substitutions increase the hydrogen weight percentage (wt%) in the clusters, compared with the isoelectronic analogue Al4H7 . The good capacity of beryllium and magnesium to stabilize the extra hydrogen atoms is supported by the increment of the bridge-like E-H-Al, 3center-2electron chemical bonds. Finally, explorations on the PESs of the neutral species (using Na+ as counterion) indicate that the NaBe2Al2H9, NaBe3AlH10 and NaMg3AlH10 minimum-energy structures retain the original geometric shapes of the anionic systems. This analysis supports the potential use of these species as building blocks for cluster-assembled hydrides in the gas phase.

Idioma originalInglés
Páginas (desde-hasta)16069-16077
Número de páginas9
PublicaciónRSC Advances
Volumen7
N.º26
DOI
EstadoPublicada - 1 ene 2017

Áreas temáticas de ASJC Scopus

  • Química (todo)
  • Ingeniería química (todo)

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