Indole Derivatives as Organic Corrosion Inhibitors of Low Carbon Steel in HCl Medium-Experimental and Theoretical Approach

Ojo, Francis K.; Adejoro, Isaiah Ajibade; Lori, J; Oyeneyin, Oluwatoba Emmanuel; Akpomie, Kovo G.

doi:10.1007/s42250-022-00378-5

Cited by 8 publications

(3 citation statements)

References 38 publications

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“…The values displayed for Etot show that the adsorption of molecules to the metal surface is thermodynamically favored. Low adsorption EAds, as observed in all compounds is associated with a strong adsorption of the inhibitor molecules on Fe(110) surface [36,37]. Fig.…”

Section: Monte Carlo Simulationmentioning

confidence: 59%

Untitled

2022

Sci. Lett.

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The protection of metal parts from corrosion is important to save the cost of production of goods and lives. Twelve triazolopyrimidinone derivatives were investigated for their ability to inhibit the corrosion of metal via density functional theory and Monte Carlo (MC) simulation approaches. The electronic properties and global and local reactivity descriptors were computed at the B3LYP/6-31G(d) level of theory, using Spartan 14 software. The Mulliken charge distribution and electrostatic potential (ESP) maps were used to locate the reactive sites. The adsorption of the compounds on the surface of the stable Fe(110) was investigated in an aqueous solution using the adsorption locator module on Material Studio software. The values of energies of their frontier molecular orbitals and other reactivity descriptors suggest that these molecules displayed good corrosion inhibition potentials. The Mulliken charge distribution and electrostatic potential maps showed that they can donate electrons to the metal and at the same time accept electrons via back-donation, also rationalized by the values of their electron back-donation calculated. The molecules interacted well with Fe(110) surface in an aqueous medium, as revealed by the MC results.

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Section: Monte Carlo Simulationmentioning

confidence: 59%

Untitled

2022

Sci. Lett.

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“…Table 2 displays the calculated K ads values for the various examined temperatures. The G ads was determined for each temperature using eqn (14).…”

Section: Adsorption Isothermsmentioning

confidence: 99%

“…In an acidic environment, organic molecules containing heterocyclic and aromatic heterocyclic rings exhibit greater corrosion inhibition. 5,[13][14][15][16][17][18] The adsorption of organic molecules is inuenced by both chemical and physical bonding. The effectiveness of organic inhibitors can be attributed to their low electronegativity and great polarizability, which allow them to cover huge metal surfaces and quickly transfer electrons to vacant atomic orbitals.…”

Section: Introductionmentioning

confidence: 99%