电负性
腐蚀
铜
金属
化学
缓蚀剂
生物分子
氨基酸
吸附
密度泛函理论
材料科学
有机化学
计算化学
生物化学
作者
Abdullah Hasan Jabbar,Suhair Mohammad Husein Kamona,Sarah Kamil Abbood,Talib Kh. Hussein,Dahlia N. Al‐Saidi,Safaa Mustafa Hameed,Rashid Abdul Kareem Rashid,Hussein Abdullah Abbas,Mustafa Mohammed Kadhim
标识
DOI:10.1016/j.chphi.2023.100316
摘要
The human body is a remarkably aggressive medium and applied materials must be extremely resistant to corrosion and destruction, so copper, which is a biological material and is widely used in medicine, is being considered. Copper corrosion may be associated with inflammation in body because it releases ions that are toxic to humans. In aggressive solutions, biomolecules called amino acids act as corrosion inhibitors. In the present research, the purpose is to study the inhibitory action of L-alanine (L-Ala) and L-Leucine (L-Leu) amino acids on the corrosion of Cu. By density functional theory (DFT), inhibition behavior of L-Ala and L-Leu and their conformers against Cu corrosion have been investigated. According to values of back-donation of electrons (Eback-d), fraction of electron transferred (ΔN), electrophilicity (ω), electronegativity (χ), softness (σ), hardness (η), energy gap (Eg), ELUMO, and EHOMO computed reactivity factors between copper surface and inhibitors are studied. L-Leu's theoretical indicators confirm its tendency towards adsorption. L-Leu activity against corrosion has been investigated and favorable results have been obtained.
科研通智能强力驱动
Strongly Powered by AbleSci AI