Incipient FeO(1 1 1) monolayer formation during O-adsorption on Fe(1 1 0) surface

Abstract

The adsorption of O atoms on the Fe(110) surface has been investigated by density functional theory for increasing degrees of oxygen coverage from 0.25 to 1 monolayer, to follow the evolution of the O-Fe(110) system into an FeO(111)-like monolayer. We found that the quasi-threefold site is the most stable adsorption site for all coverages, with adsorption energies of ~2.8 to 4.0 eV per O atom. Oxygen adsorption results in surface geometrical changes such as interlayer relaxation and buckling, the latter of which decreases with coverage. The calculated vibrational frequencies range from 265-470 cm −1 for the frustrated translational modes and 480-620 cm −1 for the stretching mode, and hence are in good agreement with the experimental values reported for bulk FeO wüstite. The hybridization of the oxygen 2p and iron 3d orbitals increases with oxygen coverage, and the partial density of states for the O-Fe(110) system at full coverage resembles the one reported in the literature for bulk FeO. These results at full oxygen coverage point to the incipient formation of an FeO(111)-like monolayer that would eventually lead to the bulk FeO oxide layer.

Phosphorus Adsorption on Fe(110): An ab Initio Comparative Study of Iron Passivation by Different Adsorbates

“…In the last years several papers have been published reporting results of both theoretical and experimental studies on chemisorption of S, − N, − and O, − on the low index surfaces of iron, but no detailed analysis for P adsorption has been reported yet. At the present time it is not known how phosphorus chemisorption may affect the structural and electronic properties of iron surfaces and how relevant to these properties are the interactions between the adsorbed atoms.…”

Prediction of Structural and Electronic Properties of C and Cl2 Adsorbed on the Rutile TiO2 (110) Surface

“…Based on the density functional theory, the adsorption process of C and Cl 2 on the surface of rutile TiO 2 (110) was calculated by Castep − module in Material Studio. To ignore the interaction between the inner electrons in the calculation process, the ultrasoft pseudopotential of the plane wave was used to describe the interaction between the ionic cores and the valence electron.…”

Energetics of hydrogen adsorption and diffusion for the main surface planes and all magnetic structures of γ-iron using density functional theory

“…This publication concludes a series of papers in which we modelled the adsorption of oxygen and hydrogen on bcc iron, 1,2 and, more relevant to the current paper, the hydrogen adsorption on and sub-surface diffusion through g-Fe. 3,4 The last two publications focussed on austenitic (stainless) steel as opposed to ferritic or ferritic-martensitic steels, in particular the facecentred cubic (fcc) austenitic steel phase, termed austenite or g-Fe.…”