Experimental/computational assessments of steel in HCl medium containing aminocarbonitrile-incorporated polyhydroxy-functionalized pyrido[2,3-d]pyrimidine as a green corrosion inhibitor

This research deals with insights into the inhibitory effects of a new synthetic bio/green corrosion inhibitor based on aminocarbonitrile-incorporated polyhydroxy-functionalized pyrido[2,3-d]pyrimidine derivative (PPAC) on steel substrate exposed to 1 M HCl cleaning electrolyte. The electrochemical...

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Veröffentlicht in:Journal of molecular liquids 2021-01, Vol.321, p.114902, Article 114902
Hauptverfasser: Motamedi, Milad, Ghodrati, Sajjad, Abdi, Ali Ashtiani, Dangolani, Soheila Khajeh, Panahi, Farhad
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Sprache:eng
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Zusammenfassung:This research deals with insights into the inhibitory effects of a new synthetic bio/green corrosion inhibitor based on aminocarbonitrile-incorporated polyhydroxy-functionalized pyrido[2,3-d]pyrimidine derivative (PPAC) on steel substrate exposed to 1 M HCl cleaning electrolyte. The electrochemical examinations resulted in mixed corrosion inhibition activity having a paramount cathodic hindrance with ca. 91% reduction in corrosion current density (icorr) and also 92.5% inhibition efficiency (η%) achievement after 6 h steel exposing to 0.5 mM PPAC/HCl solution. A new-route, in-situ multi-step image processing method was successfully created to extract the adsorbed hydrogen bubbles on the electrolyte/steel interface by developing a mathematical exponentiated model. The model based on image-based shape descriptors precisely reproduced the electrochemical data with errors of less than 13%. A low corrosion rate upon PPAC adsorption led to a considerable diminution of bubbles number, T, while their surface area, SA, increased remarkably. The variations of experimental icorr data against (T)-2.09(SA)0.65 and also |Z|10mHz values against (T)-0.3(SA)-0.24 showed the best correlative results (R2 ~ 0.99). Theoretical atomic/electronic simulations relying on DFT, classical MD, and MC proved PPAC planar orientation via the donor-acceptor adsorptive mechanism of its functional groups with the greatest protonation power of CN and C=O in the pyrimidine-fused aminocarbonitrile moiety for strong spontaneous physical/chemical bondings with Fe. [Display omitted] •The pyrimidine-based green inhibitor (PPAC) was used for ST12 acidic protection.•EIS and PDP results deduced mixed-type inhibition of the PPAC with high efficiency.•New-route image processing proved hydrogen evolution decrement by PPAC adsorption.•A mathematical combinative model was developed to reproduce electrochemical data.•Simulation results proved nearly planar adsorption of the PPAC on the steel surface.
ISSN:0167-7322
DOI:10.1016/j.molliq.2020.114902