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Comparative study on the adsorption behaviors of O and Cl on Fe(110) surfaces with different Cr content
Yin, Xiaoran1; Wang, Haitao1; Sun, Sheng3; Han, En-Hou1
Corresponding AuthorWang, Haitao(htwang@imr.ac.cn)
2020-09-01
Source PublicationMATERIALS TODAY COMMUNICATIONS
ISSN2352-4928
Volume24Pages:8
AbstractJoint density functional theory calculations have been performed to investigate the interactions of atomic oxygen and chlorine with the Fe(110) and Cr-doped Fe(110) surfaces both in vacuum and in aqueous solution. The results show that Cr doping on the top of surface makes the atomic oxygen adsorption more thermodynamically favorable but slightly decreases the absorbability of chlorine. Subsurface doping atom makes little contribution to the adsorption characteristics of the cases considered in this study, which indicates that doping on the first layer is a reasonable and simplified approach for studying adsorption properties on iron surfaces. The adsorption strength of O decreases on Cl pre-adsorbed surfaces, demonstrating a competition relationship between the two species. This result is consistent with the adsorption theory of passivation, which attributes Clinduced corrosion to its inhibition of oxygen adsorption. Cr surface doping can significantly decreases the negative effects caused by chloride ion, resulting in the formation of protective oxide film.
KeywordOxygen adsorption Cl-induced corrosion Cr doping Implicit solvation model Joint density functional theory
Funding OrganizationNational Key Research and Development Program of China
DOI10.1016/j.mtcomm.2020.101122
Indexed BySCI
Language英语
Funding ProjectNational Key Research and Development Program of China[2017YFB0702100]
WOS Research AreaMaterials Science
WOS SubjectMaterials Science, Multidisciplinary
WOS IDWOS:000571062500003
PublisherELSEVIER
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/140871
Collection中国科学院金属研究所
Corresponding AuthorWang, Haitao
Affiliation1.Chinese Acad Sci, CAS Key Lab Nucl Mat & Safety Assessment, Inst Met Res, Shenyang 110016, Peoples R China
2.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Peoples R China
3.Shanghai Univ, Mat Genome Inst, Shanghai 200444, Peoples R China
Recommended Citation
GB/T 7714
Yin, Xiaoran,Wang, Haitao,Sun, Sheng,et al. Comparative study on the adsorption behaviors of O and Cl on Fe(110) surfaces with different Cr content[J]. MATERIALS TODAY COMMUNICATIONS,2020,24:8.
APA Yin, Xiaoran,Wang, Haitao,Sun, Sheng,&Han, En-Hou.(2020).Comparative study on the adsorption behaviors of O and Cl on Fe(110) surfaces with different Cr content.MATERIALS TODAY COMMUNICATIONS,24,8.
MLA Yin, Xiaoran,et al."Comparative study on the adsorption behaviors of O and Cl on Fe(110) surfaces with different Cr content".MATERIALS TODAY COMMUNICATIONS 24(2020):8.
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