Density functional theory study of the corrosion inhibition performance of 6-mercaptopurine and 6-thioguanine expired drugs toward the aluminium (111) surface

The potentiality of the 6-mercaptopurine ( MP ) and 6-thioguanine ( TG ) expired drugs toward the corrosion inhibition of the aluminium (Al) (111) surface was widely investigated using a series of density functional theory (DFT) calculations. A competition between the anti-corrosive features of the...

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Veröffentlicht in:	RSC advances 2023-10, Vol.13 (41), p.2923-2934
Hauptverfasser:	Ibrahim, Mahmoud A. A, Moussa, Nayra A. M, Mahmoud, Amna H. M, Sayed, Shaban R. M, Sidhom, Peter A, Abd El-Rahman, Mohamed K, Shoeib, Tamer, Mohamed, Lamiaa A
Format:	Artikel
Sprache:	eng
Schlagworte:	Aluminum Atomic structure Chemistry Corrosion Corrosion inhibitors Corrosion tests Density functional theory Drugs Energy value First principles Molecular dynamics Molecular orbitals Nitrogen atoms Quantum mechanics
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