First‐principle studies of dissociative adsorption of H₂O on NiAl(110)‐(2 × 2) surface

Abstract

A theoretical study of the interaction of H 2 O with NiAl(110) surface has been carried out with density functional theory. We have studied that H 2 O molecule dissociates into OH and H on NiAl(110). We have assumed four possible locations for OH and H on the NiAl (110)

X-ray Photoelectron Spectroscopy Study of the Passivation of NiAl(100) by Water Vapor

“…The adsorption of water vapor on NiAl surfaces at room temperature is reported to be dissociative to form adsorbed OH radicals and H 2 gas that desorbs from the surface (H 2 O → OH ads + 1 / 2 H 2 gas ). − The reaction between OH ads radicals and exposed surface Al atoms results in the formation of the outer layer of Al(OH) 3 via the hydration reaction Al + 3OH ads → Al(OH) 3 . The growth of the inner Al 2 O 3 layer occurs via dehydration decomposition of the Al(OH) 3 , i.e., Al(OH) 3 → 1 / 2 Al 2 O 3 + 3 / 2 H 2 O, since the water vapor pressure at the inner interface (i.e., Al(OH) 3 /Al 2 O 3 ) is low and Al(OH) 3 is a metastable phase and a hydrated precursor to Al 2 O 3 formation .…”