In situ atomistic insight into the growth mechanisms of single layer 2D transition metal carbides

Sang, Xiahan; Xie, Yu; Yılmaz, Dündar E.; Lotfi, Roghayyeh; Alhabeb, Mohamed; Ostadhossein, Alireza; Anasori, Babak; Sun, Weiwei; Li, Xufan; Xiao, Kai; Kent, Paul; Duin, Adri C. T. van; Gogotsi, Yury; Unocic, Raymond R.

doi:10.1038/s41467-018-04610-0

Cited by 166 publications

(130 citation statements)

References 52 publications

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“…treated Ti 3 AlC 2 with 40 % HF at room temperature and successfully etched the Al atomic layers by replacing them with surface groups (i.e., −OH, −F) to obtain Ti 3 C . In contrast, in the bottom‐up strategy, the target MXenes are directly grown from atoms or molecules . For instance, high‐quality and nanometer‐thin Mo 2 C crystals with large lateral size were synthesized by means of chemical vapor deposition (CVD) .…”

Section: Synthesis Strategies and Propertiessupporting

confidence: 71%

2 D MXene‐based Energy Storage Materials: Interfacial Structure Design and Functionalization

Fang

Chen

et al. 2019

ChemSusChem

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Transition metal carbides and/or nitrides (MXenes), a burgeoning group of 2 D layer‐structure compounds, have multiple merits, such as high electrical conductivity, tunable layer structure, small band gap, and functionalized redox‐active surface, and are receiving significant attention as one of the most promising class of energy storage materials. The synthesis methods, structural configuration, and surface chemistry of MXenes directly influence their performance. This Minireview focuses on interfacial structure design and functionalization of MXenes and MXene‐based energy storage materials and the effect of structural configuration and surface chemistry on their electrochemical performance. Additionally, the structure–property relationships between interfacial structure, functional group, interlayer spacing, and the corresponding energy storage performance are summarized in detail. Finally, light is shed on the perspectives for the future research on advanced MXene‐based energy storage materials including scientific and technical challenges.

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Section: Synthesis Strategies and Propertiessupporting

confidence: 71%

2 D MXene‐based Energy Storage Materials: Interfacial Structure Design and Functionalization

Fang

Chen

et al. 2019

ChemSusChem

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“…Figure d presents the corresponding ED patterns that verify the preservation of the MXene structure up to 700 °C. At 750 °C, the ED patterns confirm the formation of TiC nanoplatelets with similar lattice spacing compared to Ti 3 C 2 (see Figure S2 in the Supporting Information). During the MXene exposure to H 2 , RGA detected the formation of H 2 O at 500 °C, which is increasing slightly with temperature (see Figure S3 in the Supporting Information).…”

mentioning

confidence: 62%

2D Transition Metal Carbides (MXenes) for Carbon Capture

et al. 2018

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charge storage, [7,8] electromagnetic interference shielding, [9] filtering, [10] and a range of additional applications. [7] MXenes constitute a large and growing family of 2D materials [11,12] that are obtained from the laminated M n+1 AX n (MAX) phases (M is a transition metal, A is a group A element-mostly groups 13 and 14-and X is C and/or N) [13] by chemical etching of the atomically thin A element layers that separate sheets of M n+1 X n . As the A element is removed, the MXene surfaces are immediately functionalized by surface terminating species, T x . [6,14] Hence, the proper MXene formula is M n+1 X n T x . Accordingly, the MXene properties can be tuned through structure, intrinsic composition, and surface terminations. The structure is inherited from the parent MAX phase (hexagonal, space group P6 3 /mmc), but compositional tuning displays an extraordinary toolbox for property tuning through MXenes based on single M and X elements, as well as alloys on both M and X. [12,15] In addition, there are reports on MXenes forming out-of-plane [16] and in-plane [17] double-M elemental ordering, as well as vacancy-ordered structures. [18,19] Manipulation of the surface terminations constitutes the final and most powerful variable for property tuning. [20] Despite several theoretical investigations, [21][22][23] noninherent terminations have remained experimentally unexplored. Currently, the MXene preparation dictates that T x is inherent to the etchant and predominantly a combination of O and F, where OH has also been considered as a minor [24] or even negligible contribution. [25] In the area of carbon capture (CC), MXenes are predicted to be highly efficient for capturing CO 2 , enabling capture of 2-8 mol CO 2 kg −1 . [20,21] However, the MXene surfaces were assumed to be termination free, an experimentally unrealistic starting point, given the current wet-chemical preparation routes for MXenes. To unlock the MXene potential for noninherent terminations or adsorption of other molecules, such as CO 2 , we have subjected the archetype Ti 3 C 2 T x MXene to a novel approach. Using in situ environmental transmission electron microscopy (ETEM), single Ti 3 C 2 T x sheets were subjected to an initial high-temperature treatment to desorb F, [25] and a subsequent H 2 exposure to remove the persistent O from the surfaces. The thereafter termination-depleted MXene was subsequently exposed to CO 2 gas, resulting in the first MXene to be terminated by a noninherent molecule. Additionally, termination-depleted MXene surfaces were exposed to N 2 gas after which no N adsorption was observed, Global warming caused by burning of fossil fuels is indisputably one of mankind's greatest challenges in the 21st century. To reduce the everincreasing CO 2 emissions released into the atmosphere, dry solid adsorbents with large surface-to-volume ratio such as carbonaceous materials, zeolites, and metal-organic frameworks have emerged as promising material candidates for capturing CO 2 . However, challenges remain because of limited CO...

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“…Widening of the interlayer gap may enable the penetration of molecular reactants such as urea, which decomposes readily and leads to the intercalation of ammonium cations 123 . ReaxFF simulations were performed for defect formation and homoepitaxial growth of TiC layer on Ti3C2 MXene structures 124 .…”

Section: For Details)mentioning

confidence: 99%

Multiscale computational understanding and growth of 2D materials: a review

et al. 2020

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The successful discovery and isolation of graphene in 2004, and the subsequent synthesis of layered semiconductors and heterostructures beyond graphene have led to the exploding field of two-dimensional (2D) materials that explore their growth, new atomic-scale physics, and potential device applications. This review aims to provide an overview of theoretical, computational, and machine learning methods and tools at multiple length and time scales, and discuss how they can be utilized to assist/guide the design and synthesis of 2D materials beyond graphene. We focus on three methods at different length and time scales as follows: (i) nanoscale atomistic simulations including density functional theory (DFT) calculations and molecular dynamics simulations employing empirical and reactive interatomic potentials; (ii) mesoscale methods such as phase-field method; and (iii) macroscale continuum approaches by coupling thermal and chemical transport equations. We discuss how machine learning can be combined with computation and experiments to understand the correlations between structures and properties of 2D materials, and to guide the discovery of new 2D materials. We will also provide an outlook for the applications of computational approaches to 2D materials synthesis and growth in general.npj Computational Materials (2020) 6:22 ; https://doi.

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In situ atomistic insight into the growth mechanisms of single layer 2D transition metal carbides

Cited by 166 publications

References 52 publications

2 D MXene‐based Energy Storage Materials: Interfacial Structure Design and Functionalization

2 D MXene‐based Energy Storage Materials: Interfacial Structure Design and Functionalization

2D Transition Metal Carbides (MXenes) for Carbon Capture

Multiscale computational understanding and growth of 2D materials: a review

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