期刊
APPLIED SURFACE SCIENCE
卷 538, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.apsusc.2020.148048
关键词
Monolayer Ti2B; Lithium-ion battery; Sodium-ion battery; Magnetism
类别
资金
- National Natural Science Foundation of China [11675195, 11675255, U1932220]
- National Key R&D Program of China [2016YFA0401503, 2017YFA0403700]
- Key Research Program of Frontier Sciences, CAS [292016YQYKXJ00135]
The Ti2B monolayer, based on first-principles calculations, shows high capacity and low diffusion barriers compared with other materials, indicating high structural stability and steady metallic character. The magnetic effects in the ground state of ferromagnetism impact thermal stability, charge transfer, ion diffusion, operating voltage and storage capacity.
Based on the theoretic analysis of Ti2B monolayer by first-principles calculations, we find that the Ti2B mono layer is one of the promising candidates for lithium-ion batteries (LIBs) and sodium-ion batteries (SIBs) electrode materials. In comparison with other materials, Ti2B monolayer exhibits relatively high capacity (503.1 mA h g(-1)) and low diffusion barriers (17.2-23.5 meV). During the ion insertion/retraction, extremely high structure stability is indicated by the nearly invisible volumetric variation, and steady metallic character is manifested by the abundant electrons near the Fermi level. In the ground state of ferromagnetism, the magnetic effects are revealed on the thermal stability, charge transfer, ions diffusion, operating voltage and storage capacity.
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