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 K, 373 K and 398 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 Å above the Fe surface at a temperature of 398 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 eV, −6.579 eV and −1.841 eV for the system at a temperature of 353 K, 373 K and 398 K, respectively. This condition is confirmed by experimental results where the corrosion rate of the samples began to appear at 353 K, with darker physical characteristics of the corrosion.
Original language | English |
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Article number | 2350038 |
Journal | International Journal of Computational Materials Science and Engineering |
DOIs | |
Publication status | Accepted/In press - 2023 |
Keywords
- Adsorption
- iron
- molecular dynamics
- sulphur
- sustainable industrialization
- temperature