Poster Presentation Royal Australian Chemical Institute National Congress 2026

Computational Experiments for the Design and Surface Performance of Oxadiazole Corrosion Inhibitors# (#105)

Heshani BALASOORIYA 1 , Chun-Qing Li 2 , Feng Wang 1
  1. School of Science, Computing and Emerging Technologies, Swinburne University of Technology, Melbourne, Victoria 3122, Australia
  2. School of Engineering, RMIT University, Melbourne, Victoria 3000, Australia

Corresponding author: fwang@swin.edu.au

Organic corrosion inhibitors protect steel by forming adsorbed molecular layers, with performance critically governed by electronic structure and surface interactions. This study applies computational experiments [1] based on density functional theory (DFT) to design and evaluate oxadiazole‑based inhibitors, establishing clear structure–property–performance relationships on Fe surfaces. Using the recently reported high‑performance inhibitor 2‑(5‑methylthiophen‑2‑yl)‑5‑(pyridin‑3‑yl)‑1,3,4‑oxadiazole (MTPO‑3) as a benchmark [1], we systematically generated and examined its structural isomers. DFT calculations revealed that 2‑(5‑methylthiophen‑2‑yl)‑5‑(pyridin‑2‑yl)‑ 1,3,4‑ oxadiazole (MTPO‑2) is a more stable isomer. Spin‑polarised adsorption studies of MTPO‑2 and MTPO‑3 on Fe(100) and Fe(110) surfaces showed that the computed adsorption energy of MTPO‑3/Fe(110) is consistent with previous results [2], validating the computational approach. Importantly, MTPO‑2 exhibits stronger adsorption on both Fe surfaces than MTPO‑3, supported by its smaller HOMO–LUMO gap and enhanced electronic reactivity. These results demonstrate that DFT‑guided isomer engineering combined with surface‑adsorption modelling is an effective strategy for discovering high‑performance oxadiazole corrosion inhibitors. Detailed findings will be presented at the conference.

 

Keywords: Corrosion inhibitors, Oxadiazole, DFT, Fe surfaces

 

References:

  1. Li, S., C. Li, and F. Wang, Computational experiments of metal corrosion studies: a review. Materials Today Chemistry, 2024. 37: p. 101986.
  2. Sharma, D., et al., Experimental and computational studies on the corrosion inhibition potential of a novel synthesized thiophene and pyridine-based 1,3,4-oxadiazole hybrid against mild steel corrosion in 1 N HCl. Environmental Science and Pollution Research, 2025. 32(28): p. 17005–17031.

 

#Abstract submitting to RACI National Congress https://www.racicongress.org.au/