Comparative study on the adsorption behaviors of O and Cl on Fe(110) surfaces with different Cr content

doi:10.1016/j.mtcomm.2020.101122

IMR OpenIR

	Comparative study on the adsorption behaviors of O and Cl on Fe(110) surfaces with different Cr content
	Yin, Xiaoran 1; Wang, Haitao 1; Sun, Sheng 3; Han, En-Hou 1
通讯作者	Wang, Haitao(htwang@imr.ac.cn)
	2020-09-01
发表期刊	MATERIALS TODAY COMMUNICATIONS
ISSN	2352-4928
卷号	24 页码:8
摘要	Joint 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.
关键词	Oxygen adsorption Cl-induced corrosion Cr doping Implicit solvation model Joint density functional theory
资助者	National Key Research and Development Program of China
DOI	10.1016/j.mtcomm.2020.101122
收录类别	SCI
语种	英语
资助项目	National Key Research and Development Program of China[2017YFB0702100]
WOS研究方向	Materials Science
WOS类目	Materials Science, Multidisciplinary
WOS记录号	WOS:000571062500003
出版者	ELSEVIER
引用统计	被引频次：16[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/140871
专题	中国科学院金属研究所
通讯作者	Wang, Haitao
作者单位	1.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
推荐引用方式 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.