Synthesis and Theoretical Study of Conductive Mo1.33CT2 MXene

In this work, Mo, Y, Al, and C were used as raw materials to synthesize a novel (Mo 2/3 Y 1/3 ) 2 AlC MAX phase by spark plasma sintering (SPS) at 1550 , and the corresponding accordion-like MXene was successfully obtained with a milder chemical etching method. The chemical composition and microstructure of the materials were characterized by X-ray diffraction (XRD), scanning electron microscope (SEM), transmission electron microscope (TEM) and energy dispersive spectrometer (DES). The final product was Mo 1.33 CT 2 MXene with functional groups on the surface. At the same time, the electronic structure and electronic properties of the novel (Mo 2/3 Y 1/3 ) 2 AlC MAX phase and the corresponding Mo 1.33 CT 2 MXene were studied by the first-principles density functional theory. The calculated results show that all of them exhibit metallic properties, which are expected to be applied for energy storage, biosensors and electrocatalysis.