In:
Environmental Progress & Sustainable Energy, Wiley, Vol. 39, No. 2 ( 2020-03)
Kurzfassung:
Hydrogen in alanates forms unit and the bonding strength depends on the electron donor property of the metal atoms. The electronic structures of Al─Si clusters are similar to metal clusters but the Al atom is a weaker electron donor than that in light metal alanates, so hydrogen may form weaker Al─H bonds in Al─Si systems. This article studies the adsorption and dissociation of H 2 on Al 4 Si m ( m = 2, 3, and 4) clusters by using density functional theory. The physisorption of H 2 molecules on Al 4 Si m is very weak, the average binding energies of two H atoms on Al 4 Si m fall in the range –0.61 to –1.50 eV. It suggests that Al─Si hydrides can be candidates for hydrogen storage at ambient conditions. The investigation on the H 2 dissociation processes shows that the lowest energy barrier is 0.76 eV, which implies that H 2 dissociation can occur at moderate temperatures.
Materialart:
Online-Ressource
ISSN:
1944-7442
,
1944-7450
Sprache:
Englisch
Verlag:
Wiley
Publikationsdatum:
2020
ZDB Id:
2462324-6
SSG:
21
