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Theoretical and experimental studies of sol–gel electrodeposition on magnesium alloy
Author(s) -
Qiu Zhaozhong,
Yin Bo,
Wang Jianyong,
Sun Jia,
Tong Yunxiang,
Li Li,
Wang Rui
Publication year - 2021
Publication title -
surface and interface analysis
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.52
H-Index - 90
eISSN - 1096-9918
pISSN - 0142-2421
DOI - 10.1002/sia.6930
Subject(s) - magnesium , adsorption , corrosion , metal , materials science , magnesium alloy , molecule , chemical engineering , silicon , homo/lumo , alloy , molecular dynamics , atom (system on chip) , inorganic chemistry , chemistry , metallurgy , computational chemistry , organic chemistry , engineering , computer science , embedded system
In this study, the superhydrophobic surface with SiO 2 nanoparticles and corrosion‐resisting property was prepared on magnesium alloy substrate by a simple one‐step sol–gel electrodeposition. The influence of electrodeposition time on hydrophobicity and morphology of the magnesium alloy surface was discussed. The molecular dynamics simulations were conducted to provide an insight into the interactions between the C 16 H 33 Si(OH) 3 molecules and the magnesium surface. The results of frontier molecular orbital and Fukui function distributions indicated that the silicon hydroxyl of C 16 H 33 Si(OH) 3 was the probable reactive site via sharing electrons with metal atoms for the adsorption on the magnesium surface. Quantum chemical calculations indicated that the coordinate bonds could be formed between C 16 H 33 Si(OH) 3 molecule and unoccupied orbital of metal atom, which led to the active adsorption on the magnesium surface and generate the superhydrophobic surface. The results showed that the superhydrophobic surface could significantly improve the corrosion resistance compared with the pristine magnesium alloy in 3.5 wt.% NaCl solution.