Theoretical and electrochemical analysis on inhibition effects of benzotriazole derivatives (un- and methyl) on copper surface

被引：22

作者：

Yin, Da ^{[1
,2
]}

Yang, Liu ^{[3
]}

Tan, Baimei ^{[1
,2
]}

Ma, Tengda ^{[1
,2
]}

Zhang, Shihao ^{[1
,2
]}

Wang, Yazhen ^{[1
,2
]}

Guo, Lei ^{[4
]}

Gao, Baohong ^{[1
,2
]}

He, Yangang ^{[1
,2
]}

机构：

[1] Hebei Univ Technol, Sch Elect & Informat Engn, Tianjin 300130, Peoples R China

[2] Tianjin Key Lab Elect Mat & Devices, Tianjin 300130, Peoples R China

[3] North China Inst Aerosp Engn, Sch Elect & Control Engn, Langfang 065000, Peoples R China

[4] Tongren Univ, Sch Mat & Chem Engn, Tongren 554300, Peoples R China

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2021年 / 1243卷 / 1243期

基金：

中国国家自然科学基金;

关键词：

Corrosion inhibition; Copper; DFT; Monte Carlo simulation; CHEMICAL-MECHANICAL PLANARIZATION; DENSITY-FUNCTIONAL THEORY; MONTE-CARLO-SIMULATION; CORROSION INHIBITION; MILD-STEEL; HCL SOLUTION; ACID; ADSORPTION; NITROGEN; 1,2,3-BENZOTRIAZOLE;

D O I：

10.1016/j.molstruc.2021.130871

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The corrosion inhibition effects of benzotriazole (BTA) and its derivative-methylbenzotriazole (M-BTA) at molecular level were studied using quantum chemical method. The adsorption mechanism of inhibitors on copper surface was evaluated by Density Functional Theory (DFT) at BLYP/3.5DNP level and Monte Carlo simulation. The inhibition effects of BTA and M-BTA were investigated by chemical reactivity parameters. Both inhibitors have a considerable excess of negative charges around the nitrogen atoms N7 and N8, indicating that they are the coordination sites of the inhibitors. Under the circumstance of gaseous and aqueous phases molecules, the BTA adsorption and M-BTA adsorption on Cu (111) surface was further simulated by Monte Carlo simulations. In addition, the interaction energy between inhibitors and copper was calculated. The electrochemical measurement results confirm that the inhibition effect of 15mM MBTA is greater than that of BTA, and the inhibition efficiency is up to 96.05%, which is helpful for further study of corrosion system. (c) 2021 Elsevier B.V. All rights reserved.

引用

页数：11

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