Computational simulation and efficient evaluation on corrosion inhibitors for electrochemical etching on aluminum foil. (15th July 2021)

• Record Type: Journal Article
• Authors: Luo, Xiejing; Dong, Chaofang; Xi, Yarong; Ren, Chenhao; Wu, Junsheng; Zhang, Dawei; Yan, Xiongbo; Xu, Yajun; Liu, Pengfei; He, Yedong; Li, Xiaogang
• Is Part Of: Corrosion science. Volume 187(2021)
• Publication Date: 2021-07-15
• Subjects: Corrosion inhibitor -- DFT calculations -- Molecular dynamic -- Materials genome engineering -- Aluminum foil; Corrosion and anti-corrosives -- Periodicals; 620.11223
• DOI: 10.1016/j.corsci.2021.109492
• Languages: English
• ISSNs: 0010-938X

Abstract

Highlights: Transferred electrons facilitated stable inhibiting adsorption layers. Negative free energy of complexation reaction accelerated aluminum dissolution. High binding energy enhanced the interaction with aluminum surface atoms. Inhibiting adsorption layer improved tunnel density on etched aluminum foils. Computational descriptor processed design of inhibitors for aluminum etching. Abstract: The tunnel density and capacitance of etched aluminum foils would be significantly decreased for excessive dissolution during electrochemical etching process. The addition of low-concentration corrosion inhibitor solutions effectively improved the tunnel distribution. Various organic molecules as 8HQ, BTA, MBT, Citric Acid and Oleic Acid were analyzed using DFT and MD simulations and etching solutions with corrosion inhibitors at concentration of 0.10 mmol L −1 were designed. Relationship of physicochemical parameter and experimental tunnel density was established. The results indicate that Oleic Acid presents excellent corrosion inhibiting performance on the improvement of tunnel density as ρ = 1.5925 × 10 7 cm −2 and predicted capacitance as C = 0.72 μF cm −2 at 520 V.