Theoretical evaluation of some benzotriazole and phospono derivatives as aluminum corrosion inhibitors: DFT and molecular dynamics simulation approaches

作者：Savaş Kaya, Priyabrata Banerjee, Sourav Kr. Saha, Burak Tüzün, Cemal Kaya · 发表于：RSC Advances · 年份：2016 · DOI：10.1039/c6ra14548e · 被引用次数：151 · 研究领域：Corrosion Behavior and Inhibition、Synthesis of Tetrazole Derivatives、Inorganic and Organometallic Chemistry

The adsorption and corrosion inhibition properties of some benzotriazole and phospono derivatives namely, (PBTA), (TBTA), (PAA) and (PBA) molecules on the corrosion of aluminum were investigated by quantum chemical calculations and by molecular dynamics simulations.