期刊
ENERGY STORAGE MATERIALS
卷 16, 期 -, 页码 619-624出版社
ELSEVIER
DOI: 10.1016/j.ensm.2018.07.013
关键词
2D carbon material; Li-ion battery; Anode material; Structure-property-application relationship; Reconfiguration; Graphene
资金
- University at Buffalo
- National Natural Science Foundation of China (NSFC) [21206049]
- Innovation Scientists and Technicians Team Construction Projects of Henan Province [CXTD2017002]
Reconfiguring structures in materials is one of the most important building approaches in new material design. The atomically precise control of reconfiguration of two-dimensional (2D) carbon-based materials reshapes their properties for engineering applications. Herein, by employing density functional theory and tight-binding modeling, we reconfigured atomically precise structure in graphene and proposed a new 2D carbon allotrope Theta-graphene. The reconfiguring procedure adopted was realized in experiments using an electron beam. It exhibits semiconductor features with a bandgap of 0.58 eV, and is extendable to semimetal or metal. Mechanically-induced directional-dependent topological node line states are formed and their origin is the breaking of the geometrical symmetry. The reconfiguring procedure reshapes the adsorption and diffusion properties of Theta-graphene, promoting its storage capacities for metal ions (876.65/1275.12/956.34 mA h/g for Li/Na/K- ion batteries) and lowing its metal ion-diffusion energy barriers (<= 0.48 eV) and lowing its average open circuit voltages (<= 0.60 V). The transition from semiconductor to metal with metal ions introduced improves its high electronic conductivity, which could be beneficial to the fast charge/discharge rates. Our results show that the reconfigured structure in graphene reshapes its properties, bringing it numerous promising engineering applications such as in metal-ion batteries and in nanoelectronic devices and in energy storage. This work provides a new channel for materials design and innovation by combining the reconfiguring strategy and the structure-property-application relationship, and opens up a new strategy to extend the applications of low-dimensional materials such as graphene and to promote their application performance.
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