Adsorption of dithiazolidine compounds on Fe(110) surface and potential for corrosion inhibition: DFT calculations and adsorption locator/Monte Carlo adsorption simulations

Ekemini Ituen; Peace Madu; Adewale Olamoyesan; Gospel Asuquo; Chibueze J. Olelewe; Emmanuel E. Etim

doi:10.46481/jnsps.2026.3322

Authors

Ekemini Ituen
[email protected]

Computational Materials Science Group, TETFund Centre of Excellence in Computational Intelligence, University of Uyo, Uyo, Nigeria;

Shimmer Center, Tianfu Jiangxi Laboratory, Chengdu 641419, China
Peace Madu
Department of Chemistry, Ambrose Alli University, Ekpoma, Nigeria
Adewale Olamoyesan
College of Science and Computing, Wigwe University, Isiokpo, Nigeria
Gospel Asuquo
Shimmer Center, Tianfu Jiangxi Laboratory, Chengdu 641419, China
Chibueze J. Olelewe
Department of Mechanical Engineering, University of Nigeria, Nsukka, Nigeria
Emmanuel E. Etim
Department of Biochemistry, Federal University of Technology, Ikot Abasi, Nigeria

Keywords:

Adsorption, Corrosion inhibition, Dithiazolidine, Fe(110) substrate, HOMO–LUMO

Abstract

Many corrosion inhibitors act through an adsorption mechanism by forming a stable film that protects the surface from an aggressive environment. The adsorption behaviour of two dithiazolidine derivatives, namely, 3,5-diphenyl-imino-1,2,4-dithiazolidine (DPID) and 3-phenyl-imino-5-chlorophenylimino-1,2,4-dithiazolidine (PCID), on the Fe(110) surface was investigated via density functional theory (DFT) calculations and adsorption locator/Monte Carlo adsorption simulations. Quantum study results reveal that PCID exhibits higher HOMO energy, higher tendency to accept electrons, and greater molecular softness than DPID, though with a smaller HOMO--LUMO energy gap (Delta)E = 0.10355 Ha. Fukui function and Mulliken charge analyses led to the identification of sulphur atoms as the most active adsorption centres in both inhibitors. Adsorption locator/Monte Carlo adsorption simulations confirm that both compounds are strongly adsorbed on the Fe(110) surface in a parallel orientation. DPID and PCID afforded adsorption energies of -137.419 kcal mol^-1 and -147.611 kcal mol^-1, respectively, whereas the rigid adsorption energy of PCID reached -149.555 kcal mol^-1, a demonstration of stronger surface binding. These highly negative adsorption energies suggest predominantly very strong inhibitor-surface interactions, and that both compounds have theoretical potential as corrosion inhibitors for Fe-based surfaces. However, the adsorption strength and predicted inhibition potential of PCID would be greater compared with DPID, which provides theoretical guidance for rational design and prioritization of dithiazolidine-based corrosion inhibitors for future experimental evaluation.

Dimensions

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