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Hierarchical Ti_(3)C_(2)T_(x)@MoS_(2) heterostructures:A first principles calculation and application in corrosion/wear protection

查看全文 作　　者：Meng [1]Cai;Peng [2]Feng;Han [2]Yan;Yuting [2]Li;Shijie [2]Song;Wen [2]Li;Hao [2]Li;Xiaoqiang [2]Fan;Minhao [1,2]Zhu 高影响力作者 机构地区：[1]Tribology Research Institute,School of Mechanical Engineering,Southwest Jiaotong University,Chengdu 610031,China;[2]Key Laboratory of Advanced Technologies of Materials(Ministry of Education),School of Materials Science and Engineering,Southwest Jiaotong University,Chengdu 610031,China高影响力机构 出　　处：《Journal of Materials Science & Technology》索引2022年第21期,共10页高影响力期刊 基　　金：financially supported by the National Natural Science Foundation of China(No.52075458);the Sichuan Science and Technology Program(No.2021JDRC0094)。 摘　　要：Surface and interface engineering plays a crucial role in modulating the properties of materials,especially two-dimensional(2D)materials.Hence,a strategy,forming heterostructures with MoS_(2),is proposed to overcome the natural agglomeration of Ti_(3)C_(2)T_(x) MXene nanosheets.Most importantly,the interactions between Ti_(3)C_(2)Tx and MoS_(2) were elaborately investigated by first-principles calculations based on density functional theory(DFT)for the first time.The calculations demonstrate that van der Waals forces dominate the interface interactions of Ti_(3)C_(2)T_(x) and MoS_(2),rendering Ti_(3)C_(2)T_(x)@MoS_(2) heterostructures favorable stability.The Ti_(3)C_(2)T_(x)@MoS_(2) heterostructure composites were synthesized through a facile one-step hydrothermal method and exhibit a 2D hierarchical structure.Furthermore,the corrosion and tribological properties of epoxy composite coatings with varying proportions of Ti_(3)C_(2)T_(x)@MoS_(2) composites were studied in detail.As a result,the epoxy composite coating with 0.1 wt.%Ti_(3)C_(2)T_(x)@MoS_(2) composites(Ti_(3)C_(2)T_(x)@MoS_(2)-0.1)exhibits excellent corrosion protection and antiwear performances.The Ti_(3)C_(2)T_(x)@MoS_(2)-0.1 keeps the largest low-frequency impedance modulus(|Z|_(0.)01 Hz)and coating resistance(R_(c))during the whole immersion period.Its wear rate is 0.09μm^(3)/(Nμm)under the load of 10 N,one half of that of pure epoxy coating(EP).This work further broadens the application of MXene-based heterostructure composites. 关 键 词：First-principles calculations Ti_(3)C_(2)T_(x)MXene MoS_(2) Heterostructure Corrosion/wear
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