Synthesis and Theoretical Study of Conductive Mo1.33CT2 MXene

doi:10.15541/jim20180441

Abstract

Abstract:

In this work, Mo, Y, Al, and C were used as raw materials to synthesize a novel (Mo_2/3Y_1/3)₂AlC 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_1.33CT₂ MXene with functional groups on the surface. At the same time, the electronic structure and electronic properties of the novel (Mo_2/3Y_1/3)₂AlC MAX phase and the corresponding Mo_1.33CT₂ 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.

Key words: MAX, MXene, first-principles, electronic property

CLC Number:

TQ174

LIU Guo-Quan, JIANG Xiao-Juan, ZHOU Jie, LI You-Bing, BAI Xiao-Jing, CHEN Ke, HUANG Qing, DU Shi-Yu. Synthesis and Theoretical Study of Conductive Mo_1.33CT₂ MXene[J]. Journal of Inorganic Materials, 2019, 34(7): 775-780.

Figures/Tables 8

Fig. 1 Experimental (a) and simulated (b) XRD patterns of (Mo2/3Y1/3)2AlC

Fig. 2 Crystal structure of (Mo2/3Y1/3)2AlC

Fig. 3 DOS and PDOS of (Mo2/3Y1/3)2AlC

Fig. 4 XRD patterns of (Mo2/3Y1/3)2AlC before and after etching with (b) low-angle magnification of (a)

Fig. 5 SEM images of (a) (Mo2/3Y1/3)2AlC and (b) Mo1.33CTx, (c) TEM image of Mo1.33CTx

Fig. 6 Crystal structure of Mo1.33CT2 (T=O/F/OH)

Fig. 7 DOS and PDOS of Mo1.33CT2 (a) T=F; (b) T=O; (c) T=OH

Table 1 Elastic constant of Mo1.33CT2

Elastic constant/GPa	F	O	OH
C11	135	111	120

References 33

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Synthesis and Theoretical Study of Conductive Mo_1.33CT₂ MXene

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