dc.contributor.author | Kaya, Savas | |
dc.contributor.author | Banerjee, Priyabrata | |
dc.contributor.author | Saha, Sourav Kr. | |
dc.contributor.author | Tuzun, Burak | |
dc.contributor.author | Kaya, Cemal | |
dc.date.accessioned | 2019-07-27T12:10:23Z | |
dc.date.accessioned | 2019-07-28T09:46:37Z | |
dc.date.available | 2019-07-27T12:10:23Z | |
dc.date.available | 2019-07-28T09:46:37Z | |
dc.date.issued | 2016 | |
dc.identifier.issn | 2046-2069 | |
dc.identifier.uri | https://dx.doi.org/10.1039/c6ra14548e | |
dc.identifier.uri | https://hdl.handle.net/20.500.12418/7551 | |
dc.description | WOS: 000381513600070 | en_US |
dc.description.abstract | The adsorption and corrosion inhibition properties of some benzotriazole and phospono derivatives namely, 1-(2-pyrrolecarbonyl)-benzotriazole (PBTA), 1-(2-thienyLcarbonyl)-benzotriazole (TBTA), 2-phosphonoacetic acid (PAA) and 4-phosphonobutyric acid (PBA) on the corrosion of aLuminum were investigated by quantum chemical calculations and by molecular dynamics simulations. Global reactivity descriptors such as E-HOMO, E-LUMO, HOMO-LUMO energy gap (Delta E), chemical hardness (eta), softness (sigma), electronegativity (chi), proton affinity (PA), eLectrophilicity (omega) and nucleophilicity (epsilon) have been calculated and discussed. The analysis of the adsorption behavior of these mentioned inhibitors on the Al (111) surface was investigated using molecular dynamics simulations. The binding energies on the Al (111) surface of the studied compounds followed the order: PBTA > TBTA > PBA > PAA. The results obtained in this study are compatible with experimental data and it is proposed that the above mentioned molecules can be successfully used to prevent the corrosion of aLuminum metal. | en_US |
dc.description.sponsorship | Department of Science and Technology, Govt. of India [SB/FT/CS-003/2012, GAP-183112]; DST, New Delhi, India | en_US |
dc.description.sponsorship | PB thanks Department of Science and Technology, Govt. of India for supporting a research project under Fast Track Scheme for Young Scientists (vide ref. no. SB/FT/CS-003/2012 and project no. GAP-183112). SKS would like to acknowledge DST, New Delhi, India for his DST INSPIRE Fellowship. | en_US |
dc.language.iso | eng | en_US |
dc.publisher | ROYAL SOC CHEMISTRY | en_US |
dc.relation.isversionof | 10.1039/c6ra14548e | en_US |
dc.rights | info:eu-repo/semantics/closedAccess | en_US |
dc.title | Theoretical evaluation of some benzotriazole and phospono derivatives as aluminum corrosion inhibitors: DFT and molecular dynamics simulation approaches | en_US |
dc.type | article | en_US |
dc.relation.journal | RSC ADVANCES | en_US |
dc.contributor.department | [Kaya, Savas -- Tuzun, Burak -- Kaya, Cemal] Cumhuriyet Univ, Fac Sci, Dept Chem, TR-58140 Sivas, Turkey -- [Banerjee, Priyabrata -- Saha, Sourav Kr.] CSIR Cent Mech Engn Res Inst, Surface Engn & Tribol Grp, Mahatma Gandhi Ave, Durgapur 713209, India -- [Banerjee, Priyabrata -- Saha, Sourav Kr.] AcSIR, CSIR CMERI Campus, Durgapur 713209, W Bengal, India | en_US |
dc.contributor.authorID | Saha, Sourav Kumar -- 0000-0001-6514-293X | en_US |
dc.identifier.volume | 6 | en_US |
dc.identifier.issue | 78 | en_US |
dc.identifier.endpage | 74559 | en_US |
dc.identifier.startpage | 74550 | en_US |
dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |