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dc.contributor.author하산 르가즈-
dc.date.accessioned2022-08-11T01:47:13Z-
dc.date.available2022-08-11T01:47:13Z-
dc.date.issued2021-11-
dc.identifier.citationAPPLIED SURFACE SCIENCE, v. 567, Page. 150819-150819en_US
dc.identifier.issn0169-4332-
dc.identifier.urihttps://www.sciencedirect.com/science/article/pii/S0169433221018833-
dc.identifier.urihttps://repository.hanyang.ac.kr/handle/20.500.11754/172339-
dc.description.abstractBenzimidazole derivatives have been widely investigated as corrosion inhibitors due to their unique chemical reactivity with different metal surfaces. Herein, the effect of heterocyclization on corrosion inhibition mechanisms and bonding of two 2-mercaptobenzimidazole derivatives (MBIs) -2,3-dihydrobenzo[4,5]imidazo[2,1-b] thiazole (2HBIT) and 3,4-dihydro-2H-benzo[4,5]imidazo[2,1-b]thiazole (3HBIT) - with Fe(1 1 0) surface was comprehensively evaluated using dispersion-corrected density functional theory (DFT). The interaction energies computed from DFT calculations successfully predicted the experimental inhibition performance. The effect of protonation on the adsorption strength of molecules was also investigated. We have found strong covalent bond formation between S, C, and N atoms of molecules and Fe-atoms. The excellent charge transfer between molecules' atoms and Fe(1 1 0) surface was further confirmed by the projected density of states and electron density difference plots. The adsorption energy of MBI adsorbed on Fe(1 1 0) surface was also determined for comparison purposes. This study showed that the heterocyclization of 2-mercaptobenzimidazole increased the charge transfer and bonding between MBIs and the Fe(1 1 0) substrate, thereby improving their corrosion inhibition performance.en_US
dc.description.sponsorshipThis research was supported by basic science research program through the National Research Foundation (NRF) of Korea funded by the Ministry of Science, ICT and Future Planning (No. 2015R1A5A1037548) and research fund of Hanyang University (HY-2020).en_US
dc.language.isoenen_US
dc.publisherELSEVIERen_US
dc.subjectSteelen_US
dc.subjectModelling studiesen_US
dc.subjectInterfacesen_US
dc.subjectAcid inhibitionen_US
dc.subjectDensity functional theoryen_US
dc.titleThe effect of heterocyclization of 2-mercaptobenzimidazole on its strength of coordination to iron: A dispersion-corrected DFT studyen_US
dc.typeArticleen_US
dc.relation.volume567-
dc.identifier.doi10.1016/j.apsusc.2021.150819-
dc.relation.page150819-150819-
dc.relation.journalAPPLIED SURFACE SCIENCE-
dc.contributor.googleauthorLgaz, Hassane-
dc.contributor.googleauthorLee, Han-seung-
dc.relation.code2021006870-
dc.sector.campusE-
dc.sector.daehakOFFICE OF ACADEMIC AFFAIRS[E]-
dc.sector.departmentCENTER FOR CREATIVE CONVERGENCE EDUCATION-
dc.identifier.pidhlgaz-
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OFFICE OF ACADEMIC AFFAIRS[E](교무처) > Center for Creative Convergence Education(창의융합교육원) > Articles
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