【作者】 李向红； 谢小光；

【Author】 LI Xiang-hong;XIE Xiao-guang;Faculty of Science,Southwest Forestry University;School of Chemical Science and Technology,Yunnan University;

【机构】 西南林业大学理学院； 云南大学化学科学与工程学院；

【摘要】 采用量子化学和分子动力学模拟研究了嘧啶(PM)对HCl溶液中钢的缓蚀作用,得出了原子电荷密度、前线轨道能量、偶极矩、Fukui指数、吸附能等参数,从理论上探讨了缓蚀作用机理。研究结果表明:嘧啶和质子化嘧啶(p-PM)的吸附中心为N-杂原子,前线轨道离域分布于整个分子中,它们在Fe(001)表面的吸附方式为平行吸附。更多还原

【Abstract】 The inhibition effect of pyrimidine(PM) for steel in HCl was studied by quantum chemical calculation of density function theory(DFT) and molecular dynamics(MD) simulations.The theoretical parameters of atomic charge,the values of frontier molecular orbitals,Fukui function,dipole moment,adsorption energy are obtained.Based on these parameters,the inhibitive mechanism is theoretically discussed.The results showed that the adsorption centers are N-hetero atoms for pyrimidine and protonated pyrimidine(p-PM).The electron densities of both HOMO and LUMO are localized principally on the whole molecules.MD simulations reveal that pyrimidine molecules adsorb on the Fe(001) surface in the nearly flat manner.更多还原