dc.contributor.author | Guo, Lei | |
dc.contributor.author | Obot, Ime Bassey | |
dc.contributor.author | Zheng, Xingwen | |
dc.contributor.author | Shen, Xun | |
dc.contributor.author | Qiang, Yujie | |
dc.contributor.author | Kaya, Savas | |
dc.contributor.author | Kaya, Cemal | |
dc.date.accessioned | 2019-07-27T12:10:23Z | |
dc.date.accessioned | 2019-07-28T09:41:11Z | |
dc.date.available | 2019-07-27T12:10:23Z | |
dc.date.available | 2019-07-28T09:41:11Z | |
dc.date.issued | 2017 | |
dc.identifier.issn | 0169-4332 | |
dc.identifier.issn | 1873-5584 | |
dc.identifier.uri | https://dx.doi.org/10.1016/j.apsusc.2017.02.134 | |
dc.identifier.uri | https://hdl.handle.net/20.500.12418/6775 | |
dc.description | WOS: 000398011600038 | en_US |
dc.description.abstract | Steel is an important material in industry. Adding heterocyclic organic compounds have proved to be very efficient for steel protection. There exists an empirical rule that the general trend in the inhibition efficiencies of molecules containing heteroatoms is such that O<N<S. However, an atomic-level insight into the inhibition mechanism is still lacked. Thus, in this work, density functional theory calculations was used to investigate the adsorption of three typical heterocyclic molecules, i.e., pyrrole, furan, and thiophene, on Fe(110) surface. The approach is illustrated by carrying out geometric optimization of inhibitors on the stable and most exposed plane of alpha-Fe. Some salient features such as charge density difference, changes of work function, density of states were detailedly described. The present study is helpful to understand the afore-mentioned experiment rule. (C) 2017 Elsevier B.V. All rights reserved. | en_US |
dc.description.sponsorship | Opening Project of Sichuan University of Science and Engineering [2016CL06]; Research Fund for the Doctoral Program of Tongren University [trxyDH1510]; Science and Technology Program of Guizhou Province [QKHJC2016-1149]; Guizhou Provincial Department of Education Fundation [QJHRYZ2016-105]; Student's Platform for Innovation and Entrepreneurship Training Program [2016106665] | en_US |
dc.description.sponsorship | This research was sponsored by the Opening Project of Sichuan University of Science and Engineering (2016CL06), the Research Fund for the Doctoral Program of Tongren University (trxyDH1510), the Science and Technology Program of Guizhou Province (QKHJC2016-1149), the Guizhou Provincial Department of Education Fundation (QJHRYZ2016-105), and the Student's Platform for Innovation and Entrepreneurship Training Program(2016106665). We would like to thank the anonymous referees for valuable criticisms and useful suggestions that helped us to improve the quality of our present and future work. | en_US |
dc.language.iso | eng | en_US |
dc.publisher | ELSEVIER SCIENCE BV | en_US |
dc.relation.isversionof | 10.1016/j.apsusc.2017.02.134 | en_US |
dc.rights | info:eu-repo/semantics/closedAccess | en_US |
dc.subject | Density functional theory | en_US |
dc.subject | Corrosion inhibitor | en_US |
dc.subject | Steel | en_US |
dc.subject | Adsorption | en_US |
dc.title | Theoretical insight into an empirical rule about organic corrosion inhibitors containing nitrogen, oxygen, and sulfur atoms | en_US |
dc.type | article | en_US |
dc.relation.journal | APPLIED SURFACE SCIENCE | en_US |
dc.contributor.department | [Guo, Lei -- Shen, Xun] Tongren Univ, Sch Mat & Chem Engn, Tongren 554300, Peoples R China -- [Obot, Ime Bassey] King Fand Univ Petr & Minerals, Ctr Res Excellence Corros, Dhahran 31261, Saudi Arabia -- [Zheng, Xingwen -- Qiang, Yujie] Mat Corros & Protect Key Lab Sichuan Prov, Zigong 643000, Peoples R China -- [Kaya, Savas -- Kaya, Cemal] 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 | 406 | en_US |
dc.identifier.endpage | 306 | en_US |
dc.identifier.startpage | 301 | en_US |
dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |