Investigation of the Inhibition Mechanism of Organic Corrosion Inhibitors on the Copper Surface by DFT study and MD simulations

被引：2
|
作者：
Zeng, Huili [1 ,2 ]
Zhao, Xinyu [1 ,2 ]
Wang, Yi [1 ,2 ]
Dong, Xiaoman [1 ,2 ]
Liu, Anmin [2 ]
Ren, Xuefeng [1 ,2 ]
机构：
[1] Dalian Univ Technol, Sch Ocean Sci & Technol, Panjin 124221, Peoples R China
[2] Dalian Univ Technol, Sch Chem Engn, State Key Lab Fine Chem, Panjin 124221, Peoples R China
来源：
CHEMISTRYSELECT | 2023年 / 8卷 / 23期
基金：
中国国家自然科学基金;
关键词：
Copper corrosion; DFT; Inhibition mechanism; Molecular dynamic simulation; Organic corrosion inhibitor; HYDROCHLORIC-ACID SOLUTION; MILD-STEEL; MOLECULAR-DYNAMICS; CARBON-STEEL; HCL SOLUTION; DERIVATIVES; RESISTANCE; MORPHOLOGY;
D O I：
10.1002/slct.202204908
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Supports of the National Natural Science Foundation of China (21908017 and 21902021), the Undergraduate Innovation and Entrepreneurship Training Program Dalian University of Technology (20211014110934), the Foundation of State Key Laboratory of High-efficiency Utilization of Coal and Green Chemical Engineering (2022-K70), the Fundamental Research Funds for the Central Universities (DUT22LK09), the Open Foundation of Key Laboratory of Industrial Ecology and Environmental Engineering, MOE (KLIEEE-20-01, KLIEEE-21-02), and the Hefei Advanced Computing Center for this work are gratefully acknowledged.
引用
收藏
页数：10
相关论文
共 50 条
  • [41] Corrosion protection performance of Laurhydrazide N′-propan-3-one (LHP) adsorbed on zinc surface: A DFT-MD simulation investigation
    Rahmanzadeh, Atyeh
    Rezvani, Mahyar
    Ganji, Masoud Darvish
    Moghim, Masoud Tale
    MATERIALS TODAY COMMUNICATIONS, 2023, 36
  • [42] Corrosion inhibition performance and mechanism of nitrogen-containing organic compounds on copper in an alkaline slurry
    Wang, Fangyuan
    Ma, Tengda
    Zhang, Shihao
    Tan, Baimei
    Guo, Lei
    Du, Haoyu
    Wang, Xiaolong
    Han, Xinyu
    Liu, Renhao
    JOURNAL OF MOLECULAR LIQUIDS, 2024, 398
  • [43] Adsorption and corrosion inhibition performance of some environmental friendly organic inhibitors for mild steel in HCl solution via experimental and theoretical study
    Boughoues, Y.
    Benamira, M.
    Messaadia, L.
    Ribouh, N.
    COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 2020, 593 (593)
  • [44] Imidazole derivatives as corrosion inhibitors for copper: A DFT and reactive force field study
    Kumar, Dharmendr
    Jain, Vinay
    Rai, Beena
    CORROSION SCIENCE, 2020, 171
  • [45] Green synthesis, electrochemical, DFT studies and MD simulation of novel synthesized thiourea derivatives on carbon steel corrosion inhibition in 1.0 M HCl
    El-Mokadem, T. H.
    Hashem, A. I.
    El-Sattar, Nour E. A. Abd
    Dawood, E. A.
    Abdelshafi, N. S.
    JOURNAL OF MOLECULAR STRUCTURE, 2023, 1274
  • [46] Insights into the nature of the coupling interactions between uracil corrosion inhibitors and copper: A DFT and molecular dynamics study
    Wang, Weihua
    Li, Zhen
    Sun, Qiao
    Du, Aijun
    Li, Yunling
    Wang, Jing
    Bi, Siwei
    Li, Ping
    CORROSION SCIENCE, 2012, 61 : 101 - 110
  • [47] Molecular insights into the corrosion inhibition mechanism of omeprazole and tinidazole: a theoretical investigation
    Kaya, Savas
    Lgaz, Hassane
    Thakkur, Abhinay
    Kumar, Ashish
    Isin, Dilara oezbakir
    Karakus, Nihat
    Ben Ahmed, Samia
    MOLECULAR SIMULATION, 2023, 49 (17) : 1632 - 1646
  • [48] A Study on Inhibition Performance of Mercaptoalcohols As Corrosion Inhibitors by First Principle and Molecular Dynamics Simulation
    Zhu, Yuanqiang
    Sun, Qingqing
    Wang, Yuan
    Tang, Junlei
    Wang, Yingying
    RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 2020, 94 (09) : 1877 - 1886
  • [49] Corrosion Inhibition of Copper by Pisum sativum Peel Extracts in NaCl Solution: Phytochemical Analysis and DFT Study
    Elsayed, Wael M.
    Abdallah, Walid E.
    Abdelshafeek, Khaled A.
    Abdel-karim, Amal M.
    El-Rashedy, Ahmed A.
    CHEMISTRY AFRICA-A JOURNAL OF THE TUNISIAN CHEMICAL SOCIETY, 2024, 7 (09): : 4947 - 4964
  • [50] ELECTROCHEMICAL, DFT AND MD SIMULATION INVESTIGATIONS OF THE CORROSION INHIBITION PROPERTIES OF HETEROCYCLIC SULFIDE DERIVATIVES FOR MILD STEEL IN ACIDIC MEDIUM
    Benmahammed, Imene
    Douadi, Tahar
    Issaadi, Saifi
    Daoud, Djamel
    Chafaa, Salah
    SURFACE REVIEW AND LETTERS, 2020, 27 (06)
12345