Adsorption and diffusion of fluorine on Cr-doped Ni(111) surface: Fluorine-induced initial corrosion of non-passivated Ni-based alloy

CORC > 苏州纳米技术与纳米仿生研究所 > 中国科学院苏州纳米技术与纳米仿生研究所 > 先进材料研究部 > 吕卫帮团队

	Adsorption and diffusion of fluorine on Cr-doped Ni(111) surface: Fluorine-induced initial corrosion of non-passivated Ni-based alloy
	Ren, CL; Han, H; Gong, WB(巩文斌); Wang, CB; Zhang, W; Cheng, C; Huai, P; Zhu, ZY
刊名	JOURNAL OF NUCLEAR MATERIALS
	2016
卷号	478
通讯作者	Ren, Cui-Lan
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
收录类别	SCI ; EI
语种	英语
WOS记录号	WOS:000381644500037
内容类型	期刊论文
源URL	[http://ir.sinano.ac.cn/handle/332007/4730]
专题	苏州纳米技术与纳米仿生研究所_先进材料研究部_吕卫帮团队
推荐引用方式 GB/T 7714	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.
APA	Ren, CL.,Han, H.,Gong, WB.,Wang, CB.,Zhang, W.,...&Zhu, ZY.(2016).Adsorption and diffusion of fluorine on Cr-doped Ni(111) surface: Fluorine-induced initial corrosion of non-passivated Ni-based alloy.JOURNAL OF NUCLEAR MATERIALS,478.
MLA	Ren, CL,et al."Adsorption and diffusion of fluorine on Cr-doped Ni(111) surface: Fluorine-induced initial corrosion of non-passivated Ni-based alloy".JOURNAL OF NUCLEAR MATERIALS 478(2016).