Density functional theory analysis on four pyrazine corrosion inhibitors and their adsorption behavior on Cu (111) surface

doi:10.11949/j.issn.0438-1157.20170151

CIESC Journal ›› 2017, Vol. 68 ›› Issue (8): 3211-3217.DOI: 10.11949/j.issn.0438-1157.20170151

Previous Articles Next Articles

Density functional theory analysis on four pyrazine corrosion inhibitors and their adsorption behavior on Cu (111) surface

SHI Xin¹, JIANG Yunying², WANG Hongbo², HAO Yilei², CHEN Shenghui², LI Chunling², SUN Shuangqing², HU Songqing²

1 Engineering Institute of Technology in Sinopec Northwest Oilfield Branch, Urumqi 830011, Xinjiang, China;
2 College of Science, China University of Petroleum, Qingdao 266580, Shandong, China

Received:2017-02-17 Revised:2017-05-16 Online:2017-08-05 Published:2017-08-05
Supported by:
supported by the National Natural Science Foundation of China (51201183, 51501226), the Natural Science Foundation of Shandong Province (ZR2014EL003) and the Basic Application Research Project of Qingdao Independent Innovation Plan Application (15-9-1-46-jch, 16-5-1-90-jch).

4种吡嗪类缓蚀剂及其在Cu(111)面吸附行为的密度泛函理论研究

石鑫¹, 姜云瑛², 王洪博², 郝义磊², 陈生辉², 李春玲², 孙霜青², 胡松青²

1 中石化西北油田分公司石油工程技术研究院, 新疆乌鲁木齐 830011;
2 中国石油大学(华东)理学院材料系, 山东青岛 266580

通讯作者: 胡松青
基金资助:
国家自然科学基金项目（51201183，51501226）；山东省自然科学基金项目（ZR2014EL003）；青岛市自主创新计划应用基础研究项目（15-9-1-46-jch，16-5-1-90-jch）。

Abstract

Abstract:

In order to explore pyrazine inhibition mechanism on copper, adsorption properties of four corrosion inhibitors were studied comparatively. Quantum chemical calculations based on density functional theory (DFT) were used to study reactivity of inhibitor molecules and their adsorption on Cu (111) surface. The results showed that frontier orbitals of these four corrosion inhibitor molecules were all distributed on the pyrazine ring with hetero N atoms as reactive sites. All four molecules could perpendicularly chemisorb on Cu surface by forming covalent bonds through N atom. The order of adsorption energy from high to low was 2-aminopyrazine (AP) > 2-amino-5-bromopyrazine (ABP) > 2-methylpyrazine (MP) > pyrazine (PY). Furthermore, these inhibitor molecules can also physisorb on Cu surface by electrostatic interaction.

Key words: pyrazine, inhibiter, Cu (111), DFT, adsorption, corrosion, surface

摘要：

为了探究吡嗪类缓蚀剂对铜的缓蚀机理，对比研究4种缓蚀剂的吸附性能。采用基于密度泛函理论（DFT）的量子化学方法，研究了4种吡嗪类缓蚀剂分子的反应活性及其在Cu（111）面的吸附行为，结果表明：4种缓蚀剂分子的前线轨道均分布在吡嗪环上，且吡嗪环上的N原子为分子的反应活性中心；4种吡嗪类缓蚀剂分子均能与Cu原子发生化学吸附形成共价键，且吸附强度排序为2-氨基吡嗪（AP）> 2-氨基-5-溴吡嗪（ABP）> 2-甲基吡嗪（MP）> 吡嗪（PY）；另外，缓蚀剂分子也可以通过静电相互作用与金属表面发生物理吸附。

关键词: 吡嗪, 缓蚀剂, Cu(111), 密度泛函理论, 吸附, 腐蚀, 表面

CLC Number:

TG174

SHI Xin, JIANG Yunying, WANG Hongbo, HAO Yilei, CHEN Shenghui, LI Chunling, SUN Shuangqing, HU Songqing. Density functional theory analysis on four pyrazine corrosion inhibitors and their adsorption behavior on Cu (111) surface[J]. CIESC Journal, 2017, 68(8): 3211-3217.

石鑫, 姜云瑛, 王洪博, 郝义磊, 陈生辉, 李春玲, 孙霜青, 胡松青. 4种吡嗪类缓蚀剂及其在Cu(111)面吸附行为的密度泛函理论研究[J]. 化工学报, 2017, 68(8): 3211-3217.

References 30

[1]	HEGAZY M A, NAZEER A A, SHALABI K. Electrochemical studies on the inhibition behavior of copper corrosion in pickling acid using quaternary ammonium salts[J]. Journal of Molecular Liquids, 2015, 209:419-427.
[2]	王彬, 杜敏, 张静. 油气田中抑制CO2腐蚀缓蚀剂的应用及其研究进展[J]. 腐蚀与防护, 2010, 31(7):503-507. WANG B, DU M, ZHANG J. Application and research of CO2 corrosion inhibitors in oil-gas field[J]. Corrosion & Protection, 2010, 31(7):503-507.
[3]	KHALED K F, FADL-ALLAH S A, HAMMOUTI B. Some benzotriazole derivatives as corrosion inhibitors for copper in acidic medium:experimental and quantum chemical molecular dynamics approach[J]. Materials Chemistry & Physics, 2009, 117(1):148-155.
[4]	ISSA R M, AWAD M K, ATLAM F M. Quantum chemical studies on the inhibition of corrosion of copper surface by substituted uracils[J]. Applied Surface Science, 2008, 255(5):2433-2441.
[5]	CHO B J, SHIMA S, HAMADA S, et al. Investigation of Cu-BTA complex formation during Cu chemical mechanical planarization process[J]. Applied Surface Science, 2016, 384:505-510.
[6]	LEI Y H, SHENG N, HYONO A, et al. Effect of benzotriazole (BTA) addition on polypyrrole film formation on copper and its corrosion protection[J]. Progress in Organic Coatings, 2014, 77(2):339-346.
[7]	KISSI M, BOUKLAH M, HAMMOUTI B, et al. Establishment of equivalent circuits from electrochemical impedance spectroscopy study of corrosion inhibition of steel by pyrazine in sulphuric acidic solution[J]. Applied Surface Science, 2006, 252(12):4190-4197.
[8]	BOUKLAH M, ATTAYIBAT A, KERTIT S, et al. A pyrazine derivative as corrosion inhibitor for steel in sulphuric acid solution[J]. Applied Surface Science, 2005, 242(3):399-406.
[9]	LI X H, DENG S D, FU H. Three pyrazine derivatives as corrosion inhibitors for steel in 1.0 M H2SO4 solution[J]. Corrosion Science, 2011, 53(10):3241-3247.
[10]	DENG S D, LI X H, FU H. Two pyrazine derivatives as inhibitors of the cold rolled steel corrosion in hydrochloric acid solution[J]. Corrosion Science, 2011, 53(2):822-828.
[11]	李露, 靳惠明, 时军, 等. 有机杂环化合物对铝合金在3.5%NaCl介质中的缓蚀作用[J]. 化工学报, 2012, 63(11):3633-3638. LI L, JIN H M, SHI J, et al. Effect of heterocyclic organic inhibitors on corrosion behavior of aluminum in 3.5% sodium chloride solution[J]. CIESC Journal, 2012, 63(11):3633-3638.
[12]	OTMA?I? H, STUPNIŠEK-LISAC E. Copper corrosion inhibitors in near neutral media[J]. Electrochimica Acta, 2003, 48(8):985-991.
[13]	KOKALJ A, PELIHAN S. Density functional theory study of ATA, BTAH, and BTAOH as copper corrosion inhibitors:adsorption onto Cu(111) from gas phase[J]. Langmuir the ACS Journal of Surfaces & Colloids, 2010, 26(18):14582-14593.
[14]	ANTONIJEVIC M M, PETROVIC M B. Copper corrosion inhibitors. a review[J]. International Journal of Electrochemical Science, 2008, 3(1):1-28.
[15]	GÓMEZ B, LIKHANOVA N V, DOMINGUEZ AGUILAR M A, et al. Theoretical study of a new group of corrosion inhibitors[J]. Journal of Physical Chemistry A, 2005, 109(39):8950-8957.
[16]	FINŠGAR M, LESAR A, KOKALJ A, et al. A comparative electrochemical and quantum chemical calculation study of BTAH and BTAOH as copper corrosion inhibitors in near neutral chloride solution[J]. Electrochimica Acta, 2008, 53(28):8287-8297.
[17]	SUBRAMANIAN R, LAKSHMINARAYANAN V. Effect of adsorption of some azoles on copper passivation in alkaline medium[J]. Corrosion Science, 2002, 44(3):535-554.
[18]	BOUAYED M, RABAA H, SRHIRI A, et al. Experimental and theoretical study of organic corrosion inhibitors on iron in acidic medium[J]. Corrosion Science, 1998, 41(3):501-517.
[19]	UMOREN S A, OGBOBE O, LGWE I O, et al. Inhibition of mild steel corrosion in acidic medium using synthetic and naturally occurring polymers and synergistic halide additives[J]. Corrosion Science, 2008, 50(7):1998-2006.
[20]	KOKALJ A, PELJHAN S, FINŠGAR M, et al. What determines the inhibition effectiveness of ATA, BTAH, and BTAOH corrosion inhibitors on copper[J]. Journal of American Chemical Society, 2010, 132(46):16657-16668.
[21]	HAN P, HE Y, CHEN C F, et al. Study on synergistic mechanism of inhibitor mixture based on electron transfer behavior[J]. Scientific Reports, 2016, 6:33252.
[22]	METHFESSEL M, PAXTON A T. High-precision sampling for brillouin-zone integration in metals[J]. Physical Review B Condensed Matter, 1989, 40(6):3616-3621.
[23]	KOVA?EVI? N, KOKALJ A. DFT Study of interaction of azoles with Cu(111) and Al(111) surfaces:role of azole nitrogen atoms and dipole-dipole interactions[J]. Journal of Physical Chemistry C, 2011, 115(115):24189-24197.
[24]	SUN S Q, GENG Y F, TIAN L, et al. Density functional theory study of imidazole, benzimidazole and 2-mercaptobenzimidazole adsorption onto clean Cu(111) surface[J]. Corrosion Science, 2012, 63(5):140-147.
[25]	PERDEW J P, BURKE K, ERNZERHOF M. Generalized gradient approximation made simple[J]. Physical Review Letters, 1996, 77(18):3865-3868.
[26]	胡松青, 胡建春, 高元军, 等. 月桂基咪唑啉对Q235钢的缓蚀吸附作用[J]. 化工学报, 2011, 62(1):147-155. HU S Q, HU J C, GAO Y J, et al. Corrosion inhibition and adsorption of lauryl-imidazolines for Q235 steel[J]. CIESC Journal, 2011, 62(1):147-155.
[27]	DELLEY B. Hardness conserving semilocal pseudopotentials[J]. Physical Review B Condensed Matter, 2002, 66(15):1551251-1551259.
[28]	WANG D P, GAO L X, ZHANG D Q, et al. Experimental and theoretical investigation on corrosion inhibition of AA5052 aluminium alloy by l-cysteine in alkaline solution[J]. Materials Chemistry & Physics, 2016, 16(9):142-151.
[29]	SONG Z J, WANG B, YU J, et al. Adsorption properties of CO, H2, and CH4, over Pd/γ-Al2O3, catalyst:a density functional study[J]. Applied Surface Science, 2016, 387:341-350.
[30]	吴刚, 郝宁眉, 廉兵杰, 等. 吡啶类缓蚀剂及其在Al(111)表面吸附行为的密度泛函理论研究[J]. 化工学报, 2013, 64(7):2565-2572. WU G, HAO N M, LIAN B J, et al. Density functional theory analysis on pyridine corrosion inhibitors and adsorption behavior on Al (111) surface[J]. CIESC Journal, 2013, 64(7):2565-2572.

Density functional theory analysis on four pyrazine corrosion inhibitors and their adsorption behavior on Cu (111) surface

4种吡嗪类缓蚀剂及其在Cu(111)面吸附行为的密度泛函理论研究

PDF (PC)

Knowledge

Abstract

Cite this article

share this article

References 30

Related Articles 15

Recommended Articles

Metrics

Comments

[1]	Xin WU, Jianying GONG, Long JIN, Yutao WANG, Ruining HUANG. Study on the transportation characteristics of droplets on the aluminium surface under ultrasonic excitation [J]. CIESC Journal, 2023, 74(S1): 104-112.
[2]	Fei KANG, Weiguang LYU, Feng JU, Zhi SUN. Research on discharge path and evaluation of spent lithium-ion batteries [J]. CIESC Journal, 2023, 74(9): 3903-3911.
[3]	Yan GAO, Peng WU, Chao SHANG, Zejun HU, Xiaodong CHEN. Preparation of magnetic agarose microspheres based on a two-fluid nozzle and their protein adsorption properties [J]. CIESC Journal, 2023, 74(8): 3457-3471.
[4]	Yue YANG, Dan ZHANG, Jugan ZHENG, Maoping TU, Qingzhong YANG. Experimental study on flash and mixing evaporation of aqueous NaCl solution [J]. CIESC Journal, 2023, 74(8): 3279-3291.
[5]	Bingchun SHENG, Jianguo YU, Sen LIN. Study on lithium resource separation from underground brine with high concentration of sodium by aluminum-based lithium adsorbent [J]. CIESC Journal, 2023, 74(8): 3375-3385.
[6]	Ruihang ZHANG, Pan CAO, Feng YANG, Kun LI, Peng XIAO, Chun DENG, Bei LIU, Changyu SUN, Guangjin CHEN. Analysis of key parameters affecting product purity of natural gas ethane recovery process via ZIF-8 nanofluid [J]. CIESC Journal, 2023, 74(8): 3386-3393.
[7]	Tianhua CHEN, Zhaoxuan LIU, Qun HAN, Chengbin ZHANG, Wenming LI. Research progress and influencing factors of the heat transfer enhancement of spray cooling [J]. CIESC Journal, 2023, 74(8): 3149-3170.
[8]	Jiaqi CHEN, Wanyu ZHAO, Ruichong YAO, Daolin HOU, Sheying DONG. Synthesis of pistachio shell-based carbon dots and their corrosion inhibition behavior on Q235 carbon steel [J]. CIESC Journal, 2023, 74(8): 3446-3456.
[9]	Jie WANG, Xiaolin QIU, Ye ZHAO, Xinyang LIU, Zhongqiang HAN, Yong XU, Wenhan JIANG. Preparation and properties of polyelectrolyte electrostatic deposition modified PHBV antioxidant films [J]. CIESC Journal, 2023, 74(7): 3068-3078.
[10]	Jing ZHAO, Chengwen GU, Xigao JIAN, Zhihuan WENG. Preparation and performance evaluation of magnolol-based epoxy resin anti-corrosion coatings [J]. CIESC Journal, 2023, 74(7): 3010-3017.
[11]	Ji CHEN, Ze HONG, Zhao LEI, Qiang LING, Zhigang ZHAO, Chenhui PENG, Ping CUI. Study on coke dissolution loss reaction and its mechanism based on molecular dynamics simulations [J]. CIESC Journal, 2023, 74(7): 2935-2946.
[12]	Yanhui LI, Shaoming DING, Zhouyang BAI, Yinan ZHANG, Zhihong YU, Limei XING, Pengfei GAO, Yongzhen WANG. Corrosion micro-nano scale kinetics model development and application in non-conventional supercritical boilers [J]. CIESC Journal, 2023, 74(6): 2436-2446.
[13]	Enzhe BI, Shuangxi LI, Lianxiang SHA, Dengyu LIU, Kaifang CHEN. Multi-objective optimization analysis of high temperature dynamic pressure split ring seal parameters [J]. CIESC Journal, 2023, 74(6): 2565-2579.
[14]	Xinyue WANG, Junjie WANG, Sixian CAO, Cui WANG, Lingkun LI, Hongyu WU, Jing HAN, Hao WU. Effect of glass primary container surface modification on monoclonal antibody aggregates induced by mechanical stress [J]. CIESC Journal, 2023, 74(6): 2580-2588.
[15]	Shaoyun CHEN, Dong XU, Long CHEN, Yu ZHANG, Yuanfang ZHANG, Qingliang YOU, Chenglong HU, Jian CHEN. Preparation and adsorption properties of monolayer polyaniline microsphere arrays [J]. CIESC Journal, 2023, 74(5): 2228-2238.