{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,10]],"date-time":"2026-09-10T14:32:56Z","timestamp":1789050776198,"version":"build-2803163510"},"reference-count":93,"publisher":"MDPI AG","issue":"18","license":[{"start":{"date-parts":[[2023,9,11]],"date-time":"2023-09-11T00:00:00Z","timestamp":1694390400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100003725","name":"National Research Foundation of Korea (NRF)","doi-asserted-by":"publisher","award":["NRF-2018R1A5A1025137"],"award-info":[{"award-number":["NRF-2018R1A5A1025137"]}],"id":[{"id":"10.13039\/501100003725","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Materials"],"abstract":"<jats:p>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\u2019 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 \u22121.874 and \u22121.598 eV, which became more negative when put together (\u22121.976 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 \u2206N 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.<\/jats:p>","DOI":"10.3390\/ma16186159","type":"journal-article","created":{"date-parts":[[2023,9,11]],"date-time":"2023-09-11T09:11:18Z","timestamp":1694423478000},"page":"6159","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":33,"title":["Computational Exploration of Phenolic Compounds in Corrosion Inhibition: A Case Study of Hydroxytyrosol and Tyrosol"],"prefix":"10.3390","volume":"16","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-8506-5759","authenticated-orcid":false,"given":"Hassane","family":"Lgaz","sequence":"first","affiliation":[{"name":"Innovative Durable Building and Infrastructure Research Center, Center for Creative Convergence Education, Hanyang University ERICA, 55 Hanyangdaehak-ro, Sangrok-gu, Ansan-si 15588, Gyeonggi-do, Republic of Korea"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Han-seung","family":"Lee","sequence":"additional","affiliation":[{"name":"Department of Architectural Engineering, Hanyang University ERICA, 55 Hanyangdaehak-ro, Sangrok-gu, Ansan-si 15588, Gyeonggi-do, Republic of Korea"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2023,9,11]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"578","DOI":"10.1016\/j.jcis.2007.05.077","article-title":"Inhibition of Acid Corrosion of Carbon Steel Using Aqueous Extract of Olive Leaves","volume":"314","year":"2007","journal-title":"J. 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