First-principles and experimental study on the inhibition efficiency of BTA for 20SiMn steel in chloride-containing solutions

doi:10.1016/j.matlet.2023.135164

IMR OpenIR

	First-principles and experimental study on the inhibition efficiency of BTA for 20SiMn steel in chloride-containing solutions
	Cao, Fengting 1; Gao, Guangyao 1; Li, Jie 1; Li, Tao 2; He, Zequan 1; Wang, Tiegang 1; Liu, Yanmei 1; Fan, Qixiang 1; Ma, Hui 3; Chen, Xing-qiu 3
通讯作者	Cao, Fengting(ftcao_88@163.com) ; Ma, Hui(hma@imr.ac.cn)
	2023-12-01
发表期刊	MATERIALS LETTERS
ISSN	0167-577X
卷号	352 页码:4
摘要	The inhibition effect of benzotriazole (BTA) with the increase of concentration for 20SiMn steel in 3.5 wt% NaCl solutions was investigated by electrochemical methods, Scanning Electron Microscope (SEM), X-ray Photoelectron Spectroscopy (XPS) and Density Functional Theories(DFT). Results indicate that BTA could suppress the corrosion of 20SiMn steel through chemisorption but with a limited inhibition efficiency (around 60%). DFT calculated results show that the chemisorption of BTA has noticeable effects on the charge distribution of the whole BTA molecule, as well as that of N atom which bonds with Fe atom, but has little influence on those of Fe atom in N-Fe bond and Fe(1 1 0) surface where BTA molecules adsorb. The DFT calculated Density of States (DOS) peaks of N atom in N-Fe and those of BTA molecule become lower after the adsorption, and the location of DOS peaks move far away from the Femi surface, implying a more stable structure. As to Fe atom in N-Fe bond and Fe(1 1 0) surface, neither height nor locations of the DOS peaks change,which is crucial for losing electrons of metallic matrix and thus responsible for the limitation of BTA inhibition effect.
关键词	Corrosion inhibitor BTA DOS Corrosion Chemisorption
资助者	Yunnan Fundamental Research Projects ; Research Development Foundation of Tianjin University of Technology and Education ; National Natural Science Foundation of China ; National Science and Technology Major Project
DOI	10.1016/j.matlet.2023.135164
收录类别	SCI
语种	英语
资助项目	Yunnan Fundamental Research Projects[202301BC070001-001] ; Research Development Foundation of Tianjin University of Technology and Education[KYQD202206] ; National Natural Science Foundation of China[51901228] ; National Science and Technology Major Project[J2019 -VI -0019- 0134]
WOS研究方向	Materials Science ; Physics
WOS类目	Materials Science, Multidisciplinary ; Physics, Applied
WOS记录号	WOS:001074887300001
出版者	ELSEVIER
引用统计	被引频次：2[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/321006/179294
专题	中国科学院金属研究所
通讯作者	Cao, Fengting; Ma, Hui
作者单位	1.Tianjin Univ Technol & Educ, Sch Mech Engn, Tianjin Key Lab High Speed Cutting & Precis Machin, Tianjin 300222, Peoples R China 2.Sinopec Tianjin Petrochem Equipment & Instrumentat, Tianjin 300271, Peoples R China 3.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci SYNL, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Cao, Fengting,Gao, Guangyao,Li, Jie,et al. First-principles and experimental study on the inhibition efficiency of BTA for 20SiMn steel in chloride-containing solutions[J]. MATERIALS LETTERS,2023,352:4.
APA	Cao, Fengting.,Gao, Guangyao.,Li, Jie.,Li, Tao.,He, Zequan.,...&Chen, Xing-qiu.(2023).First-principles and experimental study on the inhibition efficiency of BTA for 20SiMn steel in chloride-containing solutions.MATERIALS LETTERS,352,4.
MLA	Cao, Fengting,et al."First-principles and experimental study on the inhibition efficiency of BTA for 20SiMn steel in chloride-containing solutions".MATERIALS LETTERS 352(2023):4.