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- Ma, Jiale, et al. Show all 7 Authors
- Journal of materials chemistry 2018 v.6 no.28 pp. 13652-13660
- adsorption; anodes; batteries; density functional theory; electric potential difference; electrical conductivity; sodium; stoichiometry; zirconium
- ... Currently, MXenes have been identified as promising electrode material candidates because of their excellent energy storage and electrical conductivity. In the present study, Na adsorptions on 2D MXenes of Zr₂C, Zr₃C₂, Zr₂CO₂, and Zr₃C₂O₂ are explored by density functional theory (DFT) calculations. We have found that Zr₂CO₂/Zr₃C₂O₂ MXenes show metallic behavior after Na adsorption and exhibit a l ...