Journal
SOLID STATE IONICS
Volume 385, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.ssi.2022.116020
Keywords
Penta-siligraphene; Anode; First principles; Non-lithium metal-ion battery
Categories
Funding
- Natural Science Foundation of China (NSFC) [12174162, 51962010]
- Senior Culti-vation Project of Huanggang Normal University [204202000903]
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Non-lithium metal ion batteries (NLMIBs) require high-performance electrode materials for their development. In this study, penta-siligraphene (P-Si2C4), a new two-dimensional material, is predicted to be a promising anode material for NLMIBs, with good specific capacities and suitable intercalation potentials for various metal ions. P-Si2C4 also exhibits metallic electronic structures, indicating excellent electronic conductivity, and has small diffusion energy barriers, ensuring good rate performance.
Non-lithium metal ion batteries (NLMIBs) will play an important part in sustainable energy and grid storage. Searching for high-performance electrode materials are critical to the development of NLMIBs. From first-principles calculations, we predict that penta-siligraphene (P-Si2C4), a new two-dimensional (2D) layered material obtained by replacing the sp(3) C atoms in penta-graphene with Si atoms, can be used as a promising anode material for NLMIBs including Na-, K-, Rb-, Ca-, Sr- and Ba-ion. The theoretical specific capacities for Na, Sr, Ba, Rb, K and Ca ions are 514.3, 1028.7, 1028.7, 578.6, 1028.7 and 2057.3 mA h g(-1), respectively. The metal-ion intercalation potentials (0.1-1.0 V) are suitable for battery application. After metal-ions adsorbed, the electronic structures of P-Si2C4 become metallic indicating of good electronic conductivity of the anode. The metal-ion/vacancy diffusion energy barriers on the surface of P-Si2C4 are relatively small and ensure good rate performance. Our research offers a promising high performance anode material for the application in NLMIBs.
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