4.6 Article

Computational Exploration of Phenolic Compounds in Corrosion Inhibition: A Case Study of Hydroxytyrosol and Tyrosol

期刊

MATERIALS
卷 16, 期 18, 页码 -

出版社

MDPI
DOI: 10.3390/ma16186159

关键词

corrosion inhibition; hydroxytyrosol; tyrosol; phenolic compounds; molecular dynamics simulation; density-functional tight-binding; quantum chemical calculation; adsorption characteristics; green inhibitor

向作者/读者索取更多资源

This study explores the adsorption and reactivity of hydroxytyrosol (HTR) and tyrosol (TRS), potent phenolic compounds found in olive leaf extracts, on iron surfaces through computational simulations. The results reveal that both HTR and TRS can coordinate with iron atoms and maintain stable bonding. Additionally, analysis of quantum chemical parameters provides crucial insights into the stability and reactivity of the molecules. These findings offer important references for corrosion inhibition strategies utilizing phenolic compounds.
The corrosion of materials remains a critical challenge with significant economic and infrastructural impacts. A comprehensive understanding of adsorption characteristics of phytochemicals can facilitate the effective design of high-performing environmentally friendly inhibitors. This study conducted a computational exploration of hydroxytyrosol (HTR) and tyrosol (TRS) (potent phenolic compounds found in olive leaf extracts), focusing on their adsorption and reactivity on iron surfaces. Utilizing self-consistent-charge density-functional tight-binding (SCC-DFTB) simulations, molecular dynamics (MD) simulations, and quantum chemical calculations (QCCs), we investigated the molecules' structural and electronic attributes and interactions with iron surfaces. The SCC-DFTB results highlighted that HTR and TRS coordinated with iron atoms when adsorbed individually, but only HTR maintained bonding when adsorbed alongside TRS. At their individual adsorption, HTR and TRS had interaction energies of -1.874 and -1.598 eV, which became more negative when put together (-1.976 eV). The MD simulations revealed parallel adsorption under aqueous and vacuum conditions, with HTR demonstrating higher adsorption energy. The analysis of quantum chemical parameters, including global and local reactivity descriptors, offered crucial insights into molecular reactivity, stability, and interaction-prone atomic sites. QCCs revealed that the fraction of transferred electron increment N aligned with SCC-DFTB results, while other parameters of purely isolated molecules failed to predict the same. These findings pave the way for potential advancements in anticorrosion strategies leveraging phenolic compounds.

作者

我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。

评论

主要评分

4.6
评分不足

次要评分

新颖性
-
重要性
-
科学严谨性
-
评价这篇论文

推荐

暂无数据
暂无数据