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

SHI Xin; JIANG Yunying; WANG Hongbo; HAO Yilei; CHEN Shenghui; LI Chunling; SUN Shuangqing; HU Songqing

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

更新时间：2025-12-10

- Density functional theory analysis on four pyrazine corrosion inhibitors and their adsorption behavior on Cu (111) surface
- CIESC Journal Issue 8, Pages: 3211-3217(2017)
- 作者机构：
  
  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
- 作者简介：
- 基金信息：
- DOI：10.11949/j.issn.0438-1157.20170151
  CLC： G174
- Online First：05 August 2017，
  
  Published：05 August 2017
- 稿件说明：
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SHI Xin, JIANG Yunying, WANG Hongbo, et al. Density functional theory analysis on four pyrazine corrosion inhibitors and their adsorption behavior on Cu (111) surface[J]. CIESC Journal, 2017, (8): 3211-3217.
DOI：

SHI Xin, JIANG Yunying, WANG Hongbo, et al. Density functional theory analysis on four pyrazine corrosion inhibitors and their adsorption behavior on Cu (111) surface[J]. CIESC Journal, 2017, (8): 3211-3217. DOI： 10.11949/j.issn.0438-1157.20170151.

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。

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.

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