ArticleJournal of molecular modeling2026
DFT, MC, and MD investigation of H₂MoO₄ adsorption on model AISI 304 stainless steel surfaces: effects of inhibitor loading, temperature, and confined shear.
Article in Journal of molecular modeling, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
contextMolybdate-based inhibitors are promising candidates for corrosion protection of stainless steels; however, the molecular mechanisms controlling their adsorption behavior under different interfacial conditions remain insufficiently understood. This study investigates the adsorption behavior of H₂MoO₄ on model surfaces relevant to AISI 304 stainless steel, focusing on the effects of inhibitor loading, temperature, and confined shear. Electronic-structure analysis revealed that oxygen-containing regions act as electron-donating sites, whereas the Mo-centered region exhibits electron-accepting characteristics. Molecular simulations showed favorable adsorption interactions on Fe(110) and a representative Cr₂O₃-Fe₂O₃-NiO passive oxide model. Increasing inhibitor loading enhanced the overall adsorption interaction, while temperature affected adsorption energetics without a monotonic trend. Under confined shear conditions, H₂MoO₄ maintained a predominantly parallel orientation relative to the surface, indicating stable adsorption behavior under the investigated conditions.
methodsDensity functional theory (DFT), Monte Carlo (MC), and molecular dynamics (MD) simulations were performed using Materials Studio. DFT calculations were carried out using the DMol
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