Abstract
The adsorption of methanol and methoxy on NiAl(1 1 0) and Ni 3Al(1 1 1) has been investigated using density functional theory (DFT). Optimised adsorption geometries and core level shifts are presented. On both surfaces we find that methanol binds to the Al on-top site via its oxygen atom and with the C–O axis tilted away from the surface normal. Methoxy also shows a preference for Al-dominated sites. On NiAl(1 1 0), we predict that methoxy adsorbs with its oxygen atom in the Al–Al bridge site, while it is determined to be adsorbed with its oxygen atom in a 2Ni + Al hollow site on Ni 3Al(1 1 1), closer to Al than Ni. Surface and adsorbate induced binding energy shifts in the Al 2 p states are calculated and found to be in good agreement with experimental high resolution photoelectron spectroscopy results.
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