Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 23, Issue 46, Pages 26428-26437Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/d1cp04426e
Keywords
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Funding
- State Key Laboratory of IPOC (BUPT) [IPOC2019ZZ04, IPOC2019A013]
- Open-Foundation of Key Laboratory of Laser Device Technology, China North Industries Group Corporation Limited [KLLDT202001]
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Research indicates that the Sn-X structures derived from stanene can meet the requirements of battery anodes well, with high storage capacity and low diffusion path barriers, making them excellent candidate materials for lithium-ion batteries.
Lithium-ion batteries (LIBs) have always been the focus of researchers for energy storage applications. Here, the first-principles density functional theory method was used to explore the possibility of using stanene derived structures as LIB anodes. And such two-dimensional structures are similar to graphene or stanene, but half of the Sn atoms are replaced by group-IV atoms to form new structures, which are called Sn-X (X = C, Si, and Ge). Our calculation results showed that the optimized structure, lattice constant and other parameters are consistent with those reported in previous studies. Meanwhile, we found out that the semiconductor properties of pristine Sn-X transform into metal properties after the adsorption of Li. Then, by calculating the adsorption concentration of Li ions on the Sn-X monolayers, we found that these kinds of materials can meet the requirements of battery anodes very well, not only in terms of their open-circuit voltage, but also storage capacity. For Sn-Si and Sn-Ge, their theoretical capacities can be as high as 1095.78 mA h g(-1) (Li6Sn-Si) and 840.88 mA h g(-1) (Li6Sn-Ge). At last, based on the investigation of their diffusion path, Sn-X has been found to have high charge and discharge rates because of its low barrier. By reason of the foregoing, 2D Sn-X monolayers will be excellent battery anodes.
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