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

[1]	NOVOSELOV K S, GEIM A K, MOROZOV S V , et al. Electric field effect in atomically thin carbon films. Science, 2004,306(5696):666-669. DOI URL
[2]	NOVOSELOV K S, JIANG D, BOOTH T , et al. Two-dimensional atomic crystals. PNAS, 2005,102(30):10451-10453. DOI URL
[3]	COLEMAN J N, LOTYA M, O'NEILL A , et al. Two-dimensional nanosheets produced by liquid exfoliation of layered materials. Science, 2011,42(18):568-571.
[4]	MA R, SASAKI T . Nanosheets of oxides and hydroxides: ultimate 2D charge-bearing functional crystallites. Advanced Materials, 2011,42(5):5082-5104.
[5]	NAGUIB M, KURTOGLU M, PRESSER V , et al. Two-dimensional nanocrystals produced by exfoliation of Ti₃AlC₂. Advanced Materials, 2011,23(37):4248-4253. DOI URL
[6]	NAGUIB M, MASHTALIR O, CARLE J , et al. Two-dimensional transition metal carbides. ACS Nano, 2012,6(2):1322-1331. DOI URL
[7]	NAGUIB M, HALIM J, LU J , et al. New two-dimensional niobium and vanadium carbides as promising materials for Li-ion batteries. Journal of the American Chemical Society, 2013,135(43):15966-15969. DOI URL
[8]	GHIDIU M, NAGUIB M, SHI C , et al. Synthesis and characterization of two-dimensional Nb₄C₃ (MXene). Chemical Communications, 2014,50(67):9517-9520. DOI URL
[9]	LING Z, REN C E, ZHAO M Q , et al. Flexible and conductive MXene films and nanocomposites with high capacitance. PNAS, 2014,111(47):16676-16681. DOI URL
[10]	LEI J C, ZHANG X, ZHOU Z . Recent advances in MXene: preparation, properties, and applications. Frontiers of Physics, 2015,10(3):276-286. DOI URL
[11]	NAGUIB M, MOCHALIN V N, BARSOUM M W , et al. MXenes: a new family of two-dimensional materials. Advanced Materials, 2014,26(7):992-1005. DOI URL
[12]	LI ZHENG-YANG, ZHOU AI-GUO, WANG LI-BO , et al. Research progress on preparation and properties of two-dimensional crystal MXene. Bulletin of the Chinese Ceramic Society, 2013,32(8):1562-1566.
[13]	ZHANG TIAN, PAN LI-MEI, TANG HUAN , et al. Preparation, delamination and electrochemical performance of two-dimensional crystal Ti₂CT_x MXene. Journal of Synthetic Crystals, 2016,45(6):1514-1519.
[14]	ZHANG JIAN-FENG, CAO HUI-YANG, WANG HONG-BING . Research progress of novel two-dimensional material MXene. Journal of Inorganic Materials, 2017,32(6):561-570. DOI URL
[15]	FENG L, ZHA X H, LUO K , et al. Structures and mechanical and electronic properties of the Ti₂CO₂, MXene incorporated with neighboring elements (Sc, V, B and N). Journal of Electronic Materials, 2017,46(4):2460-2466. DOI URL
[16]	ALHABEB M, MALESKI K, ANASORI B , et al. Guidelines for synthesis and processing of two-dimensional titanium carbide (Ti₃C₂T_x MXene). Chemistry of Materials, 2017,29(18):7633-7644. DOI URL
[17]	XUAN J, WANG Z, CHEN Y , et al. Organic-base-driven intercalation and delamination for the production of functionalized titanium carbide nanosheets with superior photothermal therapeutic performance. Angewandte Chemie International Edition, 2016,55(47):14569-14574. DOI URL
[18]	URBANKOWSKI P, ANASORI B, MAKARYAN T , et al. Synthesis of two-dimensional titanium nitride Ti₄N₃ (MXene). Nanoscale, 2016,8(22):11385-11391. DOI URL
[19]	TOTH L E . High superconducting transition temperatures in the molybdenum carbide family of compounds. Journal of the Less Common Metals, 1967,13(1):129-131. DOI URL
[20]	HU C, LI C, HALIM J , et al. On the rapid synthesis of the ternary Mo₂GaC. Journal of the American Ceramic Society, 2015,98(9):2713-2715. DOI URL
[21]	HU C, LAI C C, TAO Q , et al. Mo₂Ga₂C: a new ternary nanolaminated carbide. Chemical Communications, 2015,51(30):6560-6563. DOI URL
[22]	HALIM J, KOTA S, LUKATSKAYA M R , et al. Synthesis and characterization of 2D molybdenum carbide (MXene). Advanced Functional Materials, 2016,26(18):3118-3127. DOI URL
[23]	ANASORI B, HALIM J, LU J , et al. Mo₂TiAlC₂: a new ordered layered ternary carbide. Scripta Materialia, 2015,101:5-7. DOI URL
[24]	ZHA X H, YIN J, ZHOU Y , et al. Intrinsic structural, electrical, thermal, and mechanical properties of the promising conductor Mo₂C MXene. Journal of Physical Chemistry C, 2016,120(28):15082-15088. DOI URL
[25]	MESHKIAN R, TAO Q, DAHLQVIST M , et al. Theoretical stability and materials synthesis of a chemically ordered MAX phase, Mo₂ScAlC₂, and its two-dimensional derivate Mo₂ScC₂, MXene. Acta Materialia, 2017,125:476-480. DOI URL
[26]	TAO Q, DAHLQVIST M, LU J , et al. Two-dimensional Mo_{1. 33}C MXene with divacancy ordering prepared from parent 3D laminate with in-plane chemical ordering. Nature Communications, 2017,8:1-7. DOI URL
[27]	DAHLQVIST M, LU J, MESHKIAN R , et al. Prediction and synthesis of a family of atomic laminate phases with Kagomé-like and in-plane chemical ordering. Science Advance, 2017,3(7):1-9.
[28]	KHAZAEI M, ARAI M, SASAKI T , et al. Trends in electronic structures and structural properties of MAX phases: a first- principles study on M₂AlC (M = Sc, Ti, Cr, Zr, Nb, Mo, Hf, or Ta), M₂AlN, and hypothetical M₂AlB phases. Journal of Physics Condensed Matter, 2014,26(50):1-27.
[29]	ROKNUZZAMAN M, HADI M A, ALI M A , et al. First hafnium- based MAX phase in the 312 family, Hf₃AlC₂: a first-principles study. Journal of Alloys & Compounds, 2017,727:616-626.
[30]	DING H, GLANDUT N, FAN X , et al. First-principles study of hydrogen incorporation into the MAX phase Ti₃AlC₂. International Journal of Hydrogen Energy, 2016,41(15):6387-6393. DOI URL
[31]	HADI M A, ROKNUZZAMAN M, PARVIN F , et al. New MAX phase superconductor Ti₂GeC: a first-principles study. Journal of Scientific Research, 2013,6(1):11-27. DOI URL
[32]	LIND H, HALIM J, SIMAK S I , et al. Investigation of vacancy- ordered Mo_1.33C, MXene from first principles and X-ray photoelectron spectroscopy. Phys. Rev.Materials, 2017,1:044002. DOI URL
[33]	ZHA X H, LUO K, LI Q W , et al. Role of the surface effect on the structural,electronic and mechanical properties of the carbide MXenes. Europhysics Letters, 2015, 111(2): 26007-1-6.

Synthesis and Theoretical Study of Conductive Mo_1.33CT₂ MXene

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