Surface Electrochemical Stability and Strain-Tunable Lithium Storage of Highly Flexible 2D Transition Metal Carbides

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	Surface Electrochemical Stability and Strain-Tunable Lithium Storage of Highly Flexible 2D Transition Metal Carbides
	Du, Shiyu; Zhang, Ruifeng; Francisco, Joseph S.; Chen, Shu; Fu, Zhongheng; Zhang, Hang; Legut, Dominik; Germann, Timothy C.; Zhang, Qianfan
刊名	ADVANCED FUNCTIONAL MATERIALS
	2018
卷号	28 期号:44
关键词	Li-ion Batteries Electronic-properties Energy-storage Ti3c2 Mxene Thermodynamic Stability Oxygen Reduction Intercalation Capacity Anode Monolayer
英文摘要	2D transition metal carbides and/or nitrides (MXenes) have attracted enormous attention because of their potential applications in energy storage, catalysis, and others. The control of surface terminations is generally believed to offer the potential preparation approaches to novel MXenes, while an external strain may provide solution to property modification. However, an atomistic understanding on the stabilization of surface complexity and the influence of strain on electrochemical properties of MXenes are scarce yet much demanded. Herein, taking Ti2CTn as a representative MXene, the thermodynamically favorable configurations are explored with a mixture of functional groups under various electrochemical environments. It predicts that five thermodynamically preferable Ti2CTn terminated by O Symbol of the Klingon Empire and F Symbol of the Klingon Empire cofunctionalized groups are discovered, all of which show excellent mechanical flexibility and strength that appear a decreasing trend as increasing F/O ratio. Further investigations on strain-controllable Li-transport of these cofunctionalized Ti2CT2 indicate that a mixture of surface terminations decreases the diffusion barriers, while the uniaxial strain modifies the diffusion pathways of Li atom owing to asymmetrical surface geometry and electronic polarization. These findings provide a view on the modification of properties by controlling surface complexity, demonstrating effective pathways in designing MXenes by electrochemical approach and tuning electrochemical property by strains.
学科主题	Science & Technology - Other Topics ; Materials Science ; Metallurgy & Metallurgical Engineering
语种	英语
公开日期	2018-12-04
内容类型	期刊论文
源URL	[http://ir.nimte.ac.cn/handle/174433/17092]
专题	2018专题
推荐引用方式 GB/T 7714	Du, Shiyu,Zhang, Ruifeng,Francisco, Joseph S.,et al. Surface Electrochemical Stability and Strain-Tunable Lithium Storage of Highly Flexible 2D Transition Metal Carbides[J]. ADVANCED FUNCTIONAL MATERIALS,2018,28(44).
APA	Du, Shiyu.,Zhang, Ruifeng.,Francisco, Joseph S..,Chen, Shu.,Fu, Zhongheng.,...&Zhang, Qianfan.(2018).Surface Electrochemical Stability and Strain-Tunable Lithium Storage of Highly Flexible 2D Transition Metal Carbides.ADVANCED FUNCTIONAL MATERIALS,28(44).
MLA	Du, Shiyu,et al."Surface Electrochemical Stability and Strain-Tunable Lithium Storage of Highly Flexible 2D Transition Metal Carbides".ADVANCED FUNCTIONAL MATERIALS 28.44(2018).