1. Two-dimensional Janus transition-metal carbide for flexible anode through surface engineering.
- Author
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Fu, Zhongheng, Wang, Ning, Shi, Chongxing, Legut, Dominik, Chen, Xiang, Zhang, Ruifeng, and Zhang, Dawei
- Subjects
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TRANSITION metal carbides , *ANODES , *DIFFUSION barriers , *ENERGY storage , *DEFORMATIONS (Mechanics) , *ALUMINUM-lithium alloys - Abstract
[Display omitted] • A theoretical framework for the evaluation of flexible anode materials is established. • The mechanical property of Janus MXene is comparable with that of pristine MXene. • A constant diffusion barrier on Ti 2 COF under strain is suitable for a flexible anode. Two-dimensional transition metal carbides (MXenes) have received tremendous attention because of their great promise in flexible energy storage. Although surface engineering plays an important role in regulating the properties of MXenes with the development of synthesis technology, an atomistic design of surface diversity for desired functionalities is generally limited by purely unified surface termination. Herein, the Janus MXenes consisting of different surface terminations are proposed for flexible anodes through first-principles calculations. Taking Ti 2 C TT' (T , T' = O, F, or OH) as an illustration of Janus MXenes, critical strains, ideal strengths, Li-ion diffusion barriers, equilibrium voltages, and theoretical capacities are determined and used as descriptors to evaluate the properties of flexible anodes. These Janus MXenes exhibit high critical strains and ideal strengths, indicating their mechanical flexibility. The strain-independent Li-ion diffusion barrier of Ti 2 COF suggests its fast Li-ion transport even suffering from mechanical deformation, endowing its application potential in flexible anodes. These results establish a theoretical framework for the comprehensive evaluation of flexible anode materials, providing a theoretical scheme for designing flexible anode materials. [ABSTRACT FROM AUTHOR]
- Published
- 2024
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