Employing gaussian 09 Software, and using ub3lyp/6-311 (3df) method, first do research on iron-zinc alloy electrodeposition, indicating that this method is in good agreement with the experimental data. The result has shown that at the electrode surface, the HOMO of Fe atoms is much higher than that of Zn atoms, the HOMO of Fe atoms is close to the LUMO of Fe
2 , and these make Fe atoms easy to transfer electrons to Fe
2 , and the Fe atoms formed on the electrode surface are n...