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

Doty Dewi Risanti, Yosiana Ria Donna, Iwan Halim Sahputra*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

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 languageEnglish
Article number2350038
JournalInternational Journal of Computational Materials Science and Engineering
DOIs
Publication statusAccepted/In press - 2023

Keywords

  • Adsorption
  • iron
  • molecular dynamics
  • sulphur
  • sustainable industrialization
  • temperature

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