中国科学院苏州纳米技术与纳米仿生研究所机构知识库
Advanced  
SINANO OpenIR  > 先进材料研究部  > 吕卫帮团队  > 期刊论文
题名: Adsorption and diffusion of fluorine on Cr-doped Ni(111) surface: Fluorine-induced initial corrosion of non-passivated Ni-based alloy
作者: Ren, CL; Han, H; Gong, WB(巩文斌); Wang, CB; Zhang, W; Cheng, C; Huai, P; Zhu, ZY
通讯作者: Ren, Cui-Lan
刊名: JOURNAL OF NUCLEAR MATERIALS
发表日期: 2016
DOI: 10.1016/j.jnucmat.2016.06.027
卷: 478
收录类别: SCI ; EI
文章类型: 期刊论文
部门归属: 先进材料研究部
英文摘要: Adsorption and diffusion behaviors of fluorine on Cr-doped Ni(111) surface are investigated by using first-principles simulation. It shows that the Cr in the Cr-doped Ni(111) surface serve a trap site for fluorine with adsorption energy 3.52 eV, which is 1.04 eV higher than that on Ni(111) surface. Moreover, the Cr atom is pulled out the surface for 0.41 angstrom after the fluorine adsorption, much higher than that on Ni(111) surface. Further diffusion behaviors analysis confirms the conclusion because the fluorine diffusion from neighbored sites onto the Cr top site is an energy barrierless process. Detailed electronic structure analysis shows that a deeper hybrid state of F 2 p-Cr 3 d indicates a strong F-Cr interaction. The Ni-Cr bond is elongated and weakened due to the new formed FeCr bonding. Our results help to understanding the basic fluorine-induced initial corrosion mechanism for Ni-based alloy in molten salt environment. (C) 2016 Elsevier B.V. All rights reserved.
关键词[WOS]: FLINAK SALT ENVIRONMENTS ; EARLY-STAGE OXIDATION ; AUGMENTED-WAVE METHOD ; MINIMUM ENERGY PATHS ; ELASTIC BAND METHOD ; BINARY ALLOY ; COMPUTATIONAL CHEMISTRY ; CHLORINE ADSORPTION ; SADDLE-POINTS ; DENSITY
语种: 英语
JCR小类分区: 三区
WOS记录号: WOS:000381644500037
Citation statistics:
内容类型: 期刊论文
URI标识: http://ir.sinano.ac.cn/handle/332007/4730
Appears in Collections:先进材料研究部_吕卫帮团队_期刊论文

Files in This Item:
File Name/ File Size Content Type Version Access License
Ren-2016-Adsorption and diffusion of fluorine.pdf(2015KB)期刊论文作者接受稿限制开放View 联系获取全文

Recommended Citation:
Ren, CL,Han, H,Gong, WB,et al. Adsorption and diffusion of fluorine on Cr-doped Ni(111) surface: Fluorine-induced initial corrosion of non-passivated Ni-based alloy[J]. JOURNAL OF NUCLEAR MATERIALS,2016,478.
Service
Recommend this item
Sava as my favorate item
Show this item's statistics
Export Endnote File
Google Scholar
Similar articles in Google Scholar
[Ren, CL]'s Articles
[Han, H]'s Articles
[Gong, WB(巩文斌)]'s Articles
CSDL cross search
Similar articles in CSDL Cross Search
[Ren, CL]‘s Articles
[Han, H]‘s Articles
[Gong, WB(巩文斌)]‘s Articles
Related Copyright Policies
Null
Social Bookmarking
Add to CiteULike Add to Connotea Add to Del.icio.us Add to Digg Add to Reddit
文件名: Ren-2016-Adsorption and diffusion of fluorine.pdf
格式: Adobe PDF
所有评论 (0)
暂无评论
 
评注功能仅针对注册用户开放,请您登录
您对该条目有什么异议,请填写以下表单,管理员会尽快联系您。
内 容:
Email:  *
单位:
验证码:   刷新
您在IR的使用过程中有什么好的想法或者建议可以反馈给我们。
标 题:
 *
内 容:
Email:  *
验证码:   刷新

Items in IR are protected by copyright, with all rights reserved, unless otherwise indicated.

 

 

Valid XHTML 1.0!