JOURNAL ARTICLE

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

  • Published In: International Journal of Computational Materials Science & Engineering, 2025, v. 14, n. 1. P. 1 1 of 3

  • Database: Applied Science & Technology Source Ultimate 2 of 3

  • Authored By: Risanti, Doty Dewi; Donna, Yosiana Ria; Sahputra, Iwan Halim 3 of 3

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. [ABSTRACT FROM AUTHOR]

Additional Information

  • Source:International Journal of Computational Materials Science & Engineering. 2025/03, Vol. 14, Issue 1, p1
  • Document Type:Article
  • Subject Area:Science
  • Publication Date:2025
  • ISSN:20476841
  • DOI:10.1142/S2047684123500380
  • Accession Number:184678539
  • Copyright Statement:Copyright of International Journal of Computational Materials Science & Engineering is the property of World Scientific Publishing Company and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

Looking to go deeper into this topic? Look for more articles on EBSCOhost.