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Published on: August 5, 2013
Modelling high performance potassium-ion battery anode materials with two-dimensional vanadium carbide MXene: the
Shifeng Wang1, Yatong Wang2, Qianyu Zhou3
1Department of Physics, Innovation Center of Materials for Energy and Environment Technologies (i-MEET), College of Science, Tibet University, Lhasa 850000, China. wsf@utibet.edu.cn and Institute of Oxygen Supply, Center of Tibetan Studies (Everest Research Institute), Tibet University, Lhasa 850000, China and Key Laboratory of Cosmic Rays (Tibet University), Ministry of Education, Lhasa 850000, China.
Abstract:
Due to the low cost, high element abundance and intrinsic safety, potassium-ion batteries (KIBs) have attracted a surge of interest in recent years. Currently, the key challenge and obstacle to the development of KIBs is to find suitable anode materials with large capacity, high rate capability and small lattice changes during the charge/discharge process. MXenes with excellent energy storage properties are promising anode materials for KIBs and their energy performance largely depends on the surface termination. Here, two-dimensional O- and S-terminated V2C MXene anode materials are designed to model high performance potassium-ion batteries. Using first-principles calculations, the structural properties and potential battery performance in KIBs of V2CO2 and V2CS2 are systematically investigated. The inherent metallic nature, a small diffusion barrier, a low average open circuit voltage, and a high theoretical specific capacity (489.93 mA h g-1 of V2CO2 and 200.24 mA h g-1 of V2CS2) demonstrate that both of them are ideal anode materials for KIBs. Meanwhile, we also investigated the mechanism of the difference in energy performance between V2CO2 and V2CS2 at atomic and electronic levels, in other words, the energy performance difference introduced by surface O- and S-terminations.
