Energy storage properties of selectively functionalized Cr-group MXenes

作者：Zou, Xiangda^*; Li, Guorong; Wang, Qifan; Tang, Dian; Wu, Bo; Wang, Xin^*

来源：Computational Materials Science, 2018, 150: 236-243.

DOI：10.1016/j.commatsci.2018.04.014

• Anode
• Electronic structures
• Magnetism
• Seebeck
• DFT calculations

Two-dimensional Cr-group MXene (denoted M2CT2, where M represents a Cr group transition metal, and T means none or O/F functionalization) materials sometimes have intrinsic magnetism and metallicity. Using firstprinciples calculations, the properties of Cr-group MXenes are explored using atom-scale analyses. It is concluded that Cr2CT2 compounds are more stable when spin polarized depending on the case, while Mo2CT2 and W2CT2 are always most stable without magnetism. Besides structural stability, our simulations also predict charge transfer, metallicities, battery performances (capacity, charge-discharge velocity), and thermoelectric properties of Cr-group MXenes. Surprisingly, Cr-group MXenes have superior natures to other popular energy storage materials. Meanwhile, Cr-based MXene (Cr2CT2) has unique advantages such as excellent performance with lightest weight. Our results provide insight into MXene cognate research.

• 出版日期2018-7
• 单位福州大学