Adsorption of O Atom on Cr (100), (110), (111), and (211) Surfaces: An 5-Parameter Morse Potential Method Study

Abstract

The 5-parameter Morse potential (5-MP) method for the interaction between O atom and Cr surfaces is constructed in the present work. The adsorption of O on Cr (100), (110), (111), and (211) surfaces are studied with 5-MP in detail. The fourfold hollow site of the Cr (100) surface is favored for O atom. On Cr (110), quasithreefold site is favored with the parallel frequencies (the frequencies of O atom paralleling the metal surface) of 342 and 538 cm . On Cr (111), the most favored mode for O atom is found to be the quasi-threefold site with the perpendicular frequency at 553 cm −1 and the parallel frequencies at 253 and 399 cm −1. According to our calculation results, we speculate the most preferred mode for O adsorption on Cr (211) surface is the quasithreefold site with the perpendicular frequency at 583 cm −1 and the parallel frequencies at 449 and 185 cm −1.

Oxygen adsorption on (100) surfaces in Fe–Cr alloys

“…For the initial oxidation of a Cr surface, only two computational investigations were found. Han and Liu 24 have used a five-parameter Morse potential to study oxygen adsorption on the (100), (110), (111) and (211) surfaces of Cr. For the (100) surface a hollow site is preferred, whereas for the rest a quasi-threefold site is preferred.…”