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Density Functional Theory Study of the Adsorption of Oxygen and Hydrogen on 3d Transition Metal Surfaces with Varying Magnetic Ordering


Mogamat A. Peck
David Santos-Carballal
Nora H. de Leeuw
Michael Claeys

Abstract

We have employed density functional theory (DFT) calculations to investigate the adsorption of molecular oxygen and hydrogen on 3d transition metal  (TM) surfaces with varying ordered magnetic structures in the bulk, namely ferromagnetic Fe(110), Co(0001), Ni(111) and diamagnetic Cu(111). The trend  observed in the energies of adsorption was compared with the magnetic moment of the cell using the d-band centre model of chemisorption and the    Stoner model of magnetic energy. As the gap between the d-band centre and the Fermi level of the TM decreases, more antibonding orbitals are present  above the Fermi level and thus unoccupied, leading to stronger binding. Correspondingly, the shift in the d-band centre decreases the density of states  (DOS) at the Fermi level giving rise to the ordered magnetic structure.


Journal Identifiers


eISSN: 1996-840X
print ISSN: 0379-4350