Electrochemical, DFT and MD simulation of newly synthesized triazolotriazepine derivatives as corrosion inhibitors for carbon steel in 1 M HCl

The inhibitive action of three newly synthesized triazolotriazepine derivatives, namely, 9‑ethyl‑6‑methyl‑7H‑1,2,4‑triazolo[4,3‑b][1,2,4‑triazepin‑8(9H)-one (TTY), 7,9‑didecyl‑6‑methyl‑7H‑1,2,4‑triazolo[4,3-b][1,2,4]triazepin‑8‑one (TTY4), and 7,9‑ditetradecyl‑6‑methyl‑7H‑1,2,4‑triazolo[4,3‑b][1,2,4]triazepin‑8‑one (TTY5) for carbon steel in 1 M HCl is investigated using potentiodynamic polarization (PDP), electrochemical impedance spectroscopy (EIS) and surface analysis techniques. The results show that the corrosion of carbon steel in HCl solution is efficiently inhibited by these new organic inhibitors. The adsorption of tested inhibitors on carbon steel surface is found to be spontaneous and obeyed the Langmuir adsorption isotherm. The anti-corrosion mechanism of these new inhibitors on iron was further revealed by quantum chemical calculations and molecular dynamics simulations. In agreement with the experimental data, theoretical results showed that the order of inhibition efficiency is TTY5 > TTY4 > TTY. © 2018

Авторы
El Bakri Y. , Guo L.3 , Anouar E.H.4 , Essassi E.M.1
Редакторы
-
Издательство
Elsevier B.V.
Номер выпуска
-
Язык
Английский
Страницы
759-769
Статус
Опубликовано
Подразделение
-
Номер
-
Том
274
Год
2019
Организации
  • 1 Laboratoire de Chimie Organique Hétérocyclique, Centre de Recherche des Sciences des Médicaments, Pôle de Compétences Pharmacochimie, URAC 21, Faculté des Sciences, Mohammed V University, Rabat, Avenue Ibn Battouta, BP 1014, Rabat, Morocco
  • 2 Department of Chemistry, Peoples' Friendship University of Russia (RUDN University), 6 Miklukho-Maklaya St., Moscow, 117198, Russian Federation
  • 3 School of Material and Chemical Engineering, Tongren University, Tongren, 554300, China
  • 4 Department of Chemistry, College of Science and Humanities, Prince Sattam bin Abdulaziz University, P.O. Box 83, Al Kharj, 11942, Saudi Arabia
Ключевые слова
Carbon steel; Corrosion inhibition; Electrochemical; Molecular dynamics simulations; Quantum chemical calculation; Triazolotriazepine derivatives
Дата создания
04.02.2019
Дата изменения
04.02.2019
Постоянная ссылка
https://repository.rudn.ru/ru/records/article/record/36084/