Quantum chemical calculations was used for efficiently screening of the corrosion inhibitors from a series of organic and inorganic inhibitors for 20# carbon steel in CO₂-saturated [TETAH][Lys] solution in the this work, which was different from the traditional usage by employed for confirming the experimental results. The inhibitors of MBI and Na₂MoO₄ were emerged as the best alternatives, inhibiting the corrosion by provided a layer of protection between the carbon steel and the solution. It was found that the greatest contribution to the adsorption of MBI and Na₂MoO₄ was S15 and Mo1, and these two inhibitors were of the mixed and anodic type inhibitor, respectively. The adsorption of them on carbon steel obeyed the Langmuir isotherm and involved competitive physisorption and chemisorption. The kinetic of the adsorptions were investigated, and the thermodynamic parameters had been calculated. The experimental results demonstrated a reasonably good agreement between theory and experiment, and a reference was provide for the optimum additive agent in the technical design.

在这项工作中，使用量子化学计算从20＃碳钢在CO ₂饱和的[TETAH] [Lys]溶液中从一系列有机和无机缓蚀剂中有效地筛选了缓蚀剂，该方法与传统方法不同。用于确认实验结果。MBI和Na ₂ MoO ₄抑制剂是最好的替代品，它通过在碳钢和溶液之间提供一层保护层来抑制腐蚀。发现对MBI和Na ₂ MoO ₄的吸附贡献最大。是S15和Mo1，这两种抑制剂分别是混合型和阳极型抑制剂。它们在碳钢上的吸附遵循朗缪尔等温线，并涉及竞争性物理吸附和化学吸附。研究了吸附的动力学，并计算了热力学参数。实验结果证明了理论与实验之间的合理吻合，为技术设计中的最佳添加剂提供了参考。