Recognizing the function of different silane coupling agents on MXene adsorption/barrier behavior in solvent-borne epoxy coatings: Experimental studies, density functional theory, and molecular dynamics simulations

doi:10.1016/j.porgcoat.2024.108453

	Recognizing the function of different silane coupling agents on MXene adsorption/barrier behavior in solvent-borne epoxy coatings: Experimental studies, density functional theory, and molecular dynamics simulations
	Pourhashem, Sepideh 1,2,3; Hadizadeh, Mohammad Hassan 4,5; Ji, Xiaohong 1,2,3; Zhou, Ziyang 1,3,6; Duan, Jizhou1,2,3 ; Ci, Xiaohong 1; Lu, Hao 1; Hou, Baorong 1,2,3
	2024-07-01
发表期刊	PROGRESS IN ORGANIC COATINGS
ISSN	0300-9440
卷号	192 页码:15
通讯作者	Hadizadeh, Mohammad Hassan([email protected]) ; Duan, Jizhou([email protected])
摘要	Two different silane agents including 3-aminopropyltriethoxysiane and tetraethyl orthosilicate are used to achieve MXene nanosheets grafted with amino-silane (Silane@MXene) and MXene nanosheets covered with SiO 2 nanoparticles (SiO 2 @MXene), respectively. The Silane@MXene and SiO 2 @MXene are used as nanofillers in a solvent -based epoxy coating and applied with a dry film thickness of 200 +/- 50 mu m on steel substrates. The neat epoxy and epoxy loaded with SiO 2 @MXene and Silane@MXene show water contact angles of 75.8 degrees , 88.4 degrees , and 115.8 degrees and adhesion strengths of 3.2, 4.8, and 6 MPa, respectively. The neat sample fails after 28 days of immersion in the 3.5 wt% NaCl solution, while the coatings loaded with SiO 2 @MXene and Silane@MXene show low frequency impedance modulus of 4.34 x 10 7 and 2.97 x 10 8 Omega .cm 2 after 56 days of immersion, respectively. Moreover, density functional theory calculations indicate that both APTES and TEOS structures exhibit reactivity and promise for interacting with the MXene/solution interface. Molecular dynamics simulation shows that both Silane@MXene and SiO 2 @MXene are effective in protecting against the 3.5 wt% NaCl solution. The diffusion of Na + and Cl - in Silane@MXene is marginally higher compared to the SiO 2 @MXene systems. The exceptional adsorption capacity of the Silane@MXene makes it a suitable material for protection against NaCl solution.
关键词	Amino-silane functionalized MXene Nano-SiO2 decorated MXene Corrosion resistance Epoxy coating Density functional theory/molecular dynamics simulations
DOI	10.1016/j.porgcoat.2024.108453
收录类别	SCI
语种	英语
资助项目	Ministry of Science and Technology Program for Young Foreign Talents[QN2022055002L]; CAS-VPST Silk Road Science Fund 2021[133137KYSB20200034]; Shandong Provincial Department of Transportation Science and Technology Plan Project[2023B85-03]; National Natural Science Foundation of China (NSFC)[42350410435]
WOS研究方向	Chemistry ; Materials Science
WOS类目	Chemistry, Applied ; Materials Science, Coatings & Films
WOS记录号	WOS:001240295100001
出版者	ELSEVIER SCIENCE SA
WOS关键词	CORROSION PROTECTION PROPERTIES ; GRAPHENE OXIDE ; SILICA NANOPARTICLES ; PERFORMANCE ; HYBRID ; FORMULA ; TI3C2TX
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.qdio.ac.cn/handle/337002/186021
专题	海洋环境腐蚀与生物污损重点实验室
通讯作者	Hadizadeh, Mohammad Hassan; Duan, Jizhou
作者单位	1.Chinese Acad Sci, Key Lab Marine Environm Corros & Biofouling, Inst Oceanol, 7 Nanhai Rd, Qingdao 266071, Peoples R China 2.Pilot Natl Lab Marine Sci & Technol Qingdao, Open Studio Marine Corros & Protect, 1 Wenhai Rd, Qingdao 266237, Peoples R China 3.Chinese Acad Sci, Ctr Ocean Mega Sci, 7 Nanhai Rd, Qingdao 266071, Peoples R China 4.Shandong Univ, Environm Res Inst, Qingdao 266237, Peoples R China 5.Univ Sci & Technol China, Int Ctr Quantum Design Funct Mat ICQD, Synerget Innovat Ctr Quantum Informat & Quantum Ph, Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Anhui, Peoples R China 6.Xi An Jiao Tong Univ, Sch Aerosp Engn, State Key Lab Strength & Vibrat Mech Struct, Xian 710049, Peoples R China
第一作者单位	中国科学院海洋研究所
通讯作者单位	中国科学院海洋研究所
推荐引用方式 GB/T 7714	Pourhashem, Sepideh,Hadizadeh, Mohammad Hassan,Ji, Xiaohong,et al. Recognizing the function of different silane coupling agents on MXene adsorption/barrier behavior in solvent-borne epoxy coatings: Experimental studies, density functional theory, and molecular dynamics simulations[J]. PROGRESS IN ORGANIC COATINGS,2024,192:15.
APA	Pourhashem, Sepideh.,Hadizadeh, Mohammad Hassan.,Ji, Xiaohong.,Zhou, Ziyang.,Duan, Jizhou.,...&Hou, Baorong.(2024).Recognizing the function of different silane coupling agents on MXene adsorption/barrier behavior in solvent-borne epoxy coatings: Experimental studies, density functional theory, and molecular dynamics simulations.PROGRESS IN ORGANIC COATINGS,192,15.
MLA	Pourhashem, Sepideh,et al."Recognizing the function of different silane coupling agents on MXene adsorption/barrier behavior in solvent-borne epoxy coatings: Experimental studies, density functional theory, and molecular dynamics simulations".PROGRESS IN ORGANIC COATINGS 192(2024):15.