【摘要】 合成嘧啶衍生物（6-苯基-2-硫脲嘧啶）作为一种缓蚀剂，应用于海水中镍铝青铜（NAB）的腐蚀防护。采用质量损失实验、电化学测试和表面分析方法评估了6-苯基-2-硫脲嘧啶（PT）的缓蚀性能。结果表明，PT表现出卓越的缓蚀效果，其最大缓蚀效率达到99.6%。采用X射线光电子能谱和基于密度泛函理论的分子动力学模拟方法深入研究了PT的作用机制。S—Cu、Al—N和Cu—N键的化学相互作用导致PT在NAB表面的吸附。由于保护性的PT膜（PT—Cu）_ads和（PT—Al）_ads在PT/NAB界面的形成，腐蚀物质的扩散受到了极大的抑制。随着PT分子的添加，抑制效果进一步加强。更多还原

【Abstract】 A pyrimidine derivative, 6-phenyl-2-thiouracil（PT）, was synthesized for developing a corrosion inhibitor（CI） applied in the protection of the nickel-aluminum bronze（NAB） in seawater. The anti-corrosion effect of PT was evaluated by the mass loss experiment, electrochemical tests and surface analysis. The results show that PT exhibits excellent inhibition performance and the maximum inhibition efficiency of PT reaches 99.6%. The interaction mechanism was investigated through X-ray photoelectron spectroscopy（XPS） and molecule dynamics simulation based on the density functional theory（DFT）. The S—Cu, Al—N and Cu—N bonds are formed by the chemical interactions,leading to the adsorption of PT on the NAB surface. The diffusion of corrosive species is hindered considerably by the protective PT film with composition of（PT—Cu）_ads and（PT—Al）_ads on the PT/NAB interface. The degree of suppression is increased with the addition of more PT molecules.更多还原