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

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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. 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. 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:

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

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