A Spin-polarized DFT study of functionalized MXenes as effective anchor materials in lithium-sulfur batteries

作者：Yize Niu, Ying Jiang, Feihu Zou, Weiqi Song, Yüe Zhao, Hongye Zhang, Qiang Li, Yuanyuan Pan · 发表于：RSC Advances · 年份：2025 · DOI：10.1039/d5ra01387a · 被引用次数：13 · 研究领域：MXene and MAX Phase Materials、2D Materials and Applications、Advanced Battery Materials and Technologies

The absorption energies of S 8 /Li 2 S n absorbed on (a) M 2 CF 2 and (b) M 2 CO 2 monolayer. The dotted and solid lines represent the absorption energy with the spin-polarized and the non-spin-polarized calculations, respectively.