DFT Approach in Corrosion Research

Osmaniye Korkut Ata Üniversitesi Fen Bilimleri Enstitüsü Dergisi, Journal Year: 2025, Volume and Issue: 8(1), P. 472 - 489

Published: Jan. 15, 2025

Corrosion, degradation of materials due to environmental chemical reactions, poses significant challenges across various industries. This study emphasized the importance Density Functional Theory (DFT) in understanding corrosion mechanisms and developing effective inhibitors. The role molecules were 1,2-dihydroxybenzene, m-guaiacol, catechin, which investigated via DFT analysis order determine their inhibition performance. Key parameters, including energy gap (∆E), absolute electronegativity (χ), hardness (ɳ), softness (δ), dipole moment, analyzed investigate efficiency. Catechin, with its lowest ∆E, demonstrated enhanced electron-donating capabilities, indicating high Additionally, electrochemical impedance spectroscopy confirmed protection efficiency for these compounds. Despite limitations DFT, such as computational demands need accurate exchange-correlation functionals, advancements methodologies integration experimental data can enhance predictive power. highlights guiding design corrosion-resistant emphasizes interdisciplinary collaboration refine theoretical models validate predictions.

Language: Английский

Heavy Metals Contamination in Soil and Rice and their Removal Processes: A Brief Review

Geomicrobiology Journal, Journal Year: 2024, Volume and Issue: 41(7), P. 721 - 731

Published: July 1, 2024

In recent years, the increase in pollutants has caused environment to be exposed pollution. Heavy metals (HMs) carry irreparable risks due their accumulation and non-biodegradability. Soil contamination with HMs causes plants animals ultimately effects on human health. Due toxic nature of HMs, very trace amounts them can cause problems. Improper disposal waste, sewage, pesticides, automobiles, steelmaking activities, coal mines, thermal power are main sources emissions. Rice (Oryza sativa L.) is staple food most population many countries. Unfortunately, rice ability accumulate metals, hence if contaminated, it have a negative effect health quality life people. this study, soil been investigated. Also, some removal processes (physical, chemical, phytoremediation, microbial remediation) from

Language: Английский

PHYTOCHEMICALS AS GREEN AND SUSTAINABLE CORROSION INHIBITORS FOR MILD STEEL AND ALUMINIUM: REVIEW

Results in Surfaces and Interfaces, Journal Year: 2024, Volume and Issue: unknown, P. 100374 - 100374

Published: Dec. 1, 2024

Language: Английский