Journal
2D MATERIALS
Volume 8, Issue 3, Pages -Publisher
IOP Publishing Ltd
DOI: 10.1088/2053-1583/abf233
Keywords
MXene; Ca2C; metal-ion batteries; diffusion barrier; OCV; specific capacity
Categories
Funding
- SVNIT, Surat [FIR-D17PH002]
- SERB, New Delhi, Govt. of India [EMR/2016/005830, CRG/2020/002634]
- National Science Foundation of the United States
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Rechargeable batteries can effectively mitigate the increasing crisis associated with clean energy storage technologies. The newly designed 2D Ca2C-ML is a suitable anode candidate for use in the next-generation of high-performance Li, Na, and K-ion batteries, as it meets the criteria of low diffusion barrier, low OCV, and high storage capacity. This material demonstrates excellent charge transfer and electrical conductivity, with ultra-low diffusion barriers for alkali ions and achieving a specific capacity much higher than traditional graphite anodes.
Rechargeable batteries can effectively mitigate the increasing crisis associated with clean energy storage technologies. The alkali metal-ion based rechargeable batteries require a low diffusion barrier, a low average open-circuit voltage (OCV), and a high storage capacity for their superior performance. Using comprehensive first-principle calculations, we demonstrate that calcium carbide monolayer (Ca2C-ML) MXene meets all the aforementioned criteria and is a superior anode material for lithium (Li), sodium (Na), and potassium (K) metal-ion batteries. By first-principles calculations, the structural and electronic properties of Ca2C-ML and its extensive ion battery applications are studied. The adsorption properties of Li, Na, and K alkali ions on the Ca2C-ML sheet confirm excellent charge transfer and electrical conductivity. The ultra-low diffusion barriers of 0.027, 0.059, and 0.028 eV for Li, Na, and K alkali ions, respectively, indicate the superior mobility and fast cycling caliber (metal adsorption and desorption) of the Ca2C-ML. The OCV of the Ca2C-ML is 0.10, 0.24, and 0.28 V for Li, Na, and K-ions, respectively, ensuring a better battery performance. The specific capacity of 582 mAh g(-1) is achieved for all three cases, which is much higher than that of a traditional graphite anode with Li, Na, and K ions. The volume expansion during the intercalation is negligible for all three cases, indicating long term structural integrity of the anode using Ca2C-ML. Our investigations suggest that the newly designed 2D Ca2C-ML is a suitable anode candidate for use in the next-generation of high-performance Li, Na, and K-ion batteries.
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