Simplistic correlations between molecular electronic properties and inhibition efficiencies: Do they really exist?

Kokalj, Anton; Kapun, Barbara; Taheri, Peyman; Neupane, Shova; Losada-Pérez, Patricia; Xie, Chenyang; Stavber, Stojan; Crespo, Daniel; Renner, Frank Uwe; Mol, J.M.C.; Milošev, Ingrid

doi:10.1016/j.corsci.2020.108856

Cited by 102 publications

(68 citation statements)

References 54 publications

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“…Combining experiments and computational simulations on the same scale, meeting at the necessary complexity, promises deeper, and reliable understanding of applied materials and processes. [70,71] In this line, combining different computational methods seems rewarding following a multiphysics approach adapting to the respective questions and their complexity.…”

Section: Discussionmentioning

confidence: 99%

In Operando Atomic Force Microscopy Imaging of Electrochemical Interfaces: A Short Perspective

Neupane

Valencia-Ramírez

Losada-Pérez

et al. 2021

Physica Status Solidi (a)

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Electrochemical interfaces are at the core of many important current applications, from corrosion and biophysics to electrocatalytic and battery interfaces. Further understanding in the processes taking place at these interfaces is often linked to better observation techniques. In situ or in operando imaging and characterization of the electrochemical interface helps improve our understanding of structural sequences and kinetics of complex processes. Atomic force microscopy (AFM) offers a unique combination to monitor surface morphology and mechanical properties at micro‐ and nanoscale surfaces and solid–electrolyte interfaces. Two examples are given where the application of AFM during electrochemical processes is clearly useful. Organic inhibitors and their behavior play an important role in corrosion mitigation and the influence of thiol monolayers on dealloying is reported: Zinc films find application for coatings or Zn batteries and an in situ electrodeposition study is shortly described. With the ongoing improvement of computational simulations, the broadening of spatiotemporal scales possible with AFM imaging and its combination with mechanical information points in a prospective future for in operando AFM.

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Section: Discussionmentioning

confidence: 99%

In Operando Atomic Force Microscopy Imaging of Electrochemical Interfaces: A Short Perspective

Neupane

Valencia-Ramírez

Losada-Pérez

et al. 2021

Physica Status Solidi (a)

Self Cite

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“…Atomistic computational approaches have been applied to many aspects of metallic corrosion, most notably for the study and design of organic corrosion inhibitors. − More relevant to the focus of this Review is work that has been done on corrosion of steels, Al alloys, and Mg alloys. Computational modeling has included both thermodynamic aspects and factors affecting the kinetics of corrosion.…”

Section: Metal Corrosionmentioning

confidence: 99%

Recent Advances in Corrosion Science Applicable To Disposal of High-Level Nuclear Waste

et al. 2021

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High-level radioactive waste is accumulating at temporary storage locations around the world and will eventually be placed in deep geological repositories. The waste forms and containers will be constructed from glass, crystalline ceramic, and metallic materials, which will eventually come into contact with water, considering that the period of performance required to allow sufficient decay of dangerous radionuclides is on the order of 105–106 years. Corrosion of the containers and waste forms in the aqueous repository environment is therefore a concern. This Review describes the recent advances of the field of materials corrosion that are relevant to fundamental materials science issues associated with the long-term performance assessment and the design of materials with improved performance, where performance is defined as resistance to aqueous corrosion. Glass, crystalline ceramics, and metals are discussed separately, and the near-field interactions of these different material classes are also briefly addressed. Finally, recommendations for future directions of study are provided.

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“…Local reactive parameters, such as Fukui indices (f k + and f k − ), can be utilized to define the crucial reactive sites on an inhibitor. 49 The functions f k + and f k − are related to nucleophilic and electrophilic susceptibilities, respectively, which are defined as…”

Section: Adsorptionmentioning

confidence: 99%

Synergetic Anticorrosion Mechanism of Main Constituents in Chinese Yam Peel for Copper in Artificial Seawater

Zhao

Liu

et al. 2021

ACS Omega

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Active constituents of Chinese yam peel (CYPE), namely, diosgenin (DOG), batatasin-I (BTS-I), batatasin-III (BTS-III), and yam polysaccharide (Y-PS), were extracted via an ultrasonic soaking strategy. The synergetic anticorrosion mechanism among these compounds for copper in artificial seawater (ASW) was clarified by gravimetric measurements, electrochemical evaluations, surface analyses, quantum chemical calculations under a dominant solvent model, and molecular dynamics (MD) simulations. The results of weight loss revealed that CYPE strongly inhibited the corrosion of copper in ASW, and the elevating temperature boosted the anticorrosion efficacy of CYPE. The inhibition efficiency could attain 96.33% with 900 mg/L CYPE in ASW at 298 K due to effective adsorption. CYPE simultaneously suppressed the anodic and cathodic reactions for copper in ASW, which could be categorized as the mixed-type corrosion inhibitor with the predominant anodic effect. Similar electrochemical kinetics was evidenced by electrochemical frequency modulation (EFM). Electrochemical impedance spectroscopy (EIS) indicated that CYPE prominently increased the charge-transfer resistance at the copper/electrolyte interface without altering the corrosion mechanism. Extending the immersion time was also conducive for CYPE to further minimize the corrosion of copper in ASW, which was demonstrated by the time-course polarization, EIS, and EFM tests. Owing to the adsorption of CYPE, the copper surface was well-protected and showed reduced wettability and limited variation of roughness. From the outcomes of quantum chemical calculations, global and local reactive descriptors of DOG implied the cross-linked deposition of actually formed dioscin on the copper surface; otherwise, those of BTS-I/-III showed the propensity for parallel adsorption, which could chemically anchor on the voids uncovered by dioscin and thereby synergistically inhibit the corrosion process. The adsorption orientations of DOG, BTS-I, and BTS-III were also consolidated by MD simulations. The findings of this study might be beneficial to inspire the development of eco-friendly corrosion inhibitors from plant wastes for copper in marine environments.

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Simplistic correlations between molecular electronic properties and inhibition efficiencies: Do they really exist?

Cited by 102 publications

References 54 publications

In Operando Atomic Force Microscopy Imaging of Electrochemical Interfaces: A Short Perspective

In Operando Atomic Force Microscopy Imaging of Electrochemical Interfaces: A Short Perspective

Recent Advances in Corrosion Science Applicable To Disposal of High-Level Nuclear Waste

Synergetic Anticorrosion Mechanism of Main Constituents in Chinese Yam Peel for Copper in Artificial Seawater

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