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
  • [31] Corrosion inhibition in 1M HCl of mild steel with Thymus leptobotrys Murb essential oil (TLMEO): electrochemical measurements and Density Function Theory (DFT) and Molecular Dynamics (MD) simulations
    Oubihi, A.
    Ouakki, M.
    Ech-chebab, A.
    El Assiri, El H.
    Tarfaoui, K.
    Galai, M.
    Touhami, M. Ebn
    Ouhssine, M.
    Guessous, Z.
    JOURNAL OF APPLIED ELECTROCHEMISTRY, 2024, 54 (06) : 1279 - 1297
  • [32] Synthesis, structural analysis and corrosion inhibition application of a new indazole derivative on mild steel surface in acidic media complemented with DFT and MD studies
    Boulhaoua, Mohammed
    Hafi, Mohamed El
    Zehra, Saman
    Eddaif, Larbi
    Alrashdi, Awad A.
    Lahmidi, Sanae
    Guo, Lei
    Mague, Joel T.
    Lgaz, Hassane
    COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 2021, 617
  • [33] Guar gum as efficient non-toxic inhibitor of carbon steel corrosion in phosphoric acid medium: Electrochemical, surface, DFT and MD simulations studies
    Messali, M.
    Lgaz, H.
    Dassanayake, R.
    Salghi, R.
    Jodeh, S.
    Abidi, N.
    Hamed, O.
    JOURNAL OF MOLECULAR STRUCTURE, 2017, 1145 : 43 - 54
  • [34] Corrosion Inhibition and the Synergistic Effect of Three Different Inhibitors on Copper Surface
    Wu, Tongxi
    Gao, Baohong
    Zheng, Qingping
    Liu, Shitong
    Wang, Jing
    ECS JOURNAL OF SOLID STATE SCIENCE AND TECHNOLOGY, 2022, 11 (05)
  • [35] DFT investigation of 2-mercaptobenzothiazole adsorption on model oxidized copper surfaces and relationship with corrosion inhibition
    Chiter, Fatah
    Costa, Dominique
    Maurice, Vincent
    Marcus, Philippe
    APPLIED SURFACE SCIENCE, 2021, 537
  • [36] Study on Surface Adsorption and Inhibition Behavior of Corrosion Inhibitors Contained in Copper Foil Rolling Oil
    Xiong Sang
    Sun Jianlin
    Jiang Wei
    Xu Yang
    Zeng Yingfeng
    Xia Lei
    China Petroleum Processing & Petrochemical Technology, 2015, 17 (01) : 96 - 107
  • [37] Investigation of corrosion inhibition and adsorption properties of quinoxaline derivatives on metal surfaces through DFT and Monte Carlo simulations
    Azeez, Yousif Hussein
    Mamand, Dyari Mustafa
    Omer, Rebaz A.
    Awla, Awat Hamad
    Omar, Karzan A.
    CORROSION REVIEWS, 2024, 42 (06) : 775 - 793
  • [38] A detailed study on the synergistic corrosion inhibition impact of the Quercetin molecules and trivalent europium salt on mild steel; electrochemical/surface studies, DFT modeling, and MC/MD computer simulation
    Dehghani, Ali
    Mostafatabar, Amir Hossein
    Bahlakeh, Ghasem
    Ramezanzadeh, Bahram
    JOURNAL OF MOLECULAR LIQUIDS, 2020, 316 (316)
  • [39] Hydration mechanism of molybdenite affected by surface oxidation: New insights from DFT and MD simulations
    Pan, Wenfeng
    Li, Shulei
    Zhu, Yangge
    Gao, Lihui
    Ma, Zilong
    Cao, Yijun
    Du, Shijie
    COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 2024, 698
  • [40] Adsorption Mechanism of Eco-Friendly Corrosion Inhibitors for Exceptional Corrosion Protection of Carbon Steel: Electrochemical and First-Principles DFT Evaluations
    Chaouiki, Abdelkarim
    Chafiq, Maryam
    Ko, Young Gun
    Al-Moubaraki, Aisha H.
    Thari, Fatima Zahra
    Salghi, Rachid
    Karrouchi, Khalid
    Bougrin, Khalid
    Ali, Ismat H.
    Lgaz, Hassane
    METALS, 2022, 12 (10)
12345