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

Abstract

AbstractMXene 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. Cr2/3Sc1/3CO2 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.