dc.contributor.author | Guo, Lei | |
dc.contributor.author | Qi, Chengwei | |
dc.contributor.author | Zheng, Xingwen | |
dc.contributor.author | Zhang, Renhui | |
dc.contributor.author | Shen, Xun | |
dc.contributor.author | Kaya, Savas | |
dc.date.accessioned | 2019-07-27T12:10:23Z | |
dc.date.accessioned | 2019-07-28T09:44:19Z | |
dc.date.available | 2019-07-27T12:10:23Z | |
dc.date.available | 2019-07-28T09:44:19Z | |
dc.date.issued | 2017 | |
dc.identifier.issn | 2046-2069 | |
dc.identifier.uri | https://dx.doi.org/10.1039/c7ra04120a | |
dc.identifier.uri | https://hdl.handle.net/20.500.12418/7019 | |
dc.description | WOS: 000403012700051 | en_US |
dc.description.abstract | One of the effective methods developed to inhibit the corrosion of steel is the use of organic molecules as corrosion inhibitors. In particular, the design and synthesis of large size organic corrosion inhibitors draws more and more attention. Unfortunately, an atomic-level insight into the inhibition mechanism is still lacking, and regular density functional theory method is found to be inefficient in dealing with large inhibitor-metal adsorption systems. Given this background, in this work, density functional based tight binding (DFTB) approach was used to investigate the adsorption properties of three large size inhibitors (i.e., chalcone derivatives) on an iron surface. The molecular activity of free chalcone derivatives was studied by means of Frontier molecular orbital theory. The growth characteristics of alpha-Fe habits were observed using the "Morphology" software. Some adsorption parameters such as charge density difference, density of states, and changes of molecular orbital were described in detail. The present study is helpful to understand the anticorrosive mechanism of similar organic inhibitors and provides a feasible way to develop novel corrosion inhibitors. | en_US |
dc.description.sponsorship | Science and Technology Program of Guizhou Province [QKHJC 2016-1149]; Guizhou Provincial Department of Education Foundation [QJHKYZ2016105, 2016-009]; Research Fund for the Doctoral Program of Tongren University [trxyDH1510]; National Natural Science Foundation of China [51462030]; Student's Platform for Innovation and Entrepreneurship Training Program [2016106665]; Opening Project of Sichuan University of Science and Engineering [2016CL06] | en_US |
dc.description.sponsorship | This research was sponsored by the Science and Technology Program of Guizhou Province (QKHJC 2016-1149), the Guizhou Provincial Department of Education Foundation (QJHKYZ2016105, 2016-009), the Research Fund for the Doctoral Program of Tongren University (trxyDH1510), the National Natural Science Foundation of China (51462030), the Student's Platform for Innovation and Entrepreneurship Training Program (2016106665), and the Opening Project of Sichuan University of Science and Engineering (2016CL06). | en_US |
dc.language.iso | eng | en_US |
dc.publisher | ROYAL SOC CHEMISTRY | en_US |
dc.relation.isversionof | 10.1039/c7ra04120a | en_US |
dc.rights | info:eu-repo/semantics/openAccess | en_US |
dc.title | Toward understanding the adsorption mechanism of large size organic corrosion inhibitors on an Fe(110) surface using the DFTB method | en_US |
dc.type | article | en_US |
dc.relation.journal | RSC ADVANCES | en_US |
dc.contributor.department | [Guo, Lei -- Zhang, Renhui -- Shen, Xun] Tongren Univ, Coll Mat & Chem Engn, Tongren 554300, Peoples R China -- [Qi, Chengwei] Chongqing Univ Sci & Technol, Sch Petr Engn, Chongqing 401331, Peoples R China -- [Zheng, Xingwen] Mat Corros & Protect Key Lab Sichuan Prov, Zigong 643000, Peoples R China -- [Kaya, Savas] Cumhuriyet Univ, Fac Sci, Dept Chem, TR-58140 Sivas, Turkey | en_US |
dc.contributor.authorID | Guo, Lei -- 0000-0001-7849-9583 | en_US |
dc.identifier.volume | 7 | en_US |
dc.identifier.issue | 46 | en_US |
dc.identifier.endpage | 29050 | en_US |
dc.identifier.startpage | 29042 | en_US |
dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |