Temperature effect on sulphur adsorption on iron surface: A molecular dynamics simulations study

Abstract

The effect of temperature on the adsorption of a sulphur atom on the Fe(110) surface has been investigated using molecular dynamics simulations at a temperature of 353[Formula: see text]K, 373[Formula: see text]K and 398[Formula: see text]K. The most favorable adsorption site for a sulphur atom on the Fe(110) is found at a hollow site. The perpendicular height of the sulphur atom position is 4.017[Formula: see text]Å above the Fe surface at a temperature of 398[Formula: see text]K. The Fe–S bonding strength was affected by temperature, it becomes weaker with increasing temperature. The adsorption energy is calculated to be −6.640[Formula: see text]eV, −6.579[Formula: see text]eV and −1.841[Formula: see text]eV for the system at a temperature of 353[Formula: see text]K, 373[Formula: see text]K and 398[Formula: see text]K, respectively. This condition is confirmed by experimental results where the corrosion rate of the samples began to appear at 353[Formula: see text]K, with darker physical characteristics of the corrosion.