Theoretical study of inhibition efficiencies of some amino acids on corrosion of carbon steel in acidic media: green corrosion inhibitors

• Published in: Amino acids Vol. 48; no. 1; pp. 291 - 306
• Main Authors: Dehdab, Maryam, Shahraki, Mehdi, Habibi-Khorassani, Sayyed Mostafa
• Format: Journal Article
• Language: English
• Published: Vienna Springer Vienna 01.01.2016; Springer Nature B.V
• Subjects: Acids - chemistry; Amino acids; Analytical Chemistry; Biochemical Engineering; Biochemistry; Biomedical and Life Sciences; carbon; Carbon - chemistry; Carbon steels; Computational efficiency; Computing time; Corrosion; Corrosion inhibitors; energy; hardness; Inhibition; Life Sciences; Models, Molecular; Neurobiology; Original Article; Proteomics; serine; Serine - chemistry; steel; Steel - chemistry; Tryptophan; Tryptophan - chemistry; Tyrosine; Tyrosine - chemistry; Inhibitory efficiency; Amino acid; DFT; Corrosion; Steel
• ISSN: 0939-4451; 1438-2199
• DOI: 10.1007/s00726-015-2090-2

Inhibition efficiencies of three amino acids [tryptophan (B), tyrosine (c), and serine (A)] have been studied as green corrosion inhibitors on corrosion of carbon steel using density functional theory (DFT) method in gas and aqueous phases. Quantum chemical parameters such as EHOMO (highest occupied molecular orbital energy), ELUMO (lowest unoccupied molecular orbital energy), hardness (η), polarizability ([Formula: see text]), total negative charges on atoms (TNC), molecular volume (MV) and total energy (TE) have been calculated at the B3LYP level of theory with 6-311++G** basis set. Consistent with experimental data, theoretical results showed that the order of inhibition efficiency is tryptophan (B) > tyrosine (C) > serine (A). In order to determine the possible sites of nucleophilic and electrophilic attacks, local reactivity has been evaluated through Fukui indices.