Nanostructures' study of chemisorptions of O-2 molecule on Al (100) surface

作者：Moghimi Masoumeh^*; Baei Mohammad T

来源：Journal of Saudi Chemical Society, 2014, 18(5): 469-473.

DOI：10.1016/j.jscs.2011.10.004

• Al (100)
• Adsorption
• DFT

In this study, oxygen molecule adsorption on the surface of aluminum at various positions (top, bridge, and central sites) was studied, and the binding energies of oxygen species adsorbed on aluminum were calculated using density functional theory (DFT) within the generalized gradient approximation (GGA). The potential of the adsorption of oxygen on aluminum was examined as a function of both surface coverage and adsorption site. The relative stabilities of oxygen chemisorptions were independent of both the transition metal surface and surface coverage. That is, oxygen exhibited insignificant selectivity with respect to positions on the metal surface. Our data O-2/Al surface chemisorptions revealed that the stables model for oxygen adsorption was that on the top site. The top site approach is important for the chemisorption processes because the adsorption energy for this model was lower than for the other sites. The paper presents the results of quantum chemical calculations using density functional theory method for adsorption of O-2 molecules on Al (100) surface at cubic structure with LANL2DZ, SDD and 6-31G* basis sets. We can extract energetic information about the stability of adsorption O-2 on aluminum surface and calculation adsorption energy.

• 出版日期2014-11