Novel Structural and Electronic Properties, Magnetic Anisotropy and Quantum Capacitance of Cr2/3Sc1/3CO2 I-Mxene

MXene is widely used as electrode material because of its excellent performance. A new branch, i-MXene is recently synthesized and confirmed to have superior performance. Density functional theory is used to investigate the structural and electronic properties, magnetic anisotropy and quantum capacitance of Cr2/3Sc1/3CO2 i-MXene. The results indicate that the three models are stable and have magnetism, which originates from Cr-d states. Cr(2/3)Sc(1/3)CO(2 )has higher work function and can be used as hole injection electrode. Model 2 prefers in-plane as the magnetic easy direction, while the magnetic easy-axis of model 3 is out-of-plane. The three models of Cr2/3Sc1/3CO2 are all suitable for anode material in whole voltage. Quantum capacitance, surface storage charges and electrode types at 233, 300, and 353 K are also investigated.