A strategic review of MXenes as emergent building blocks for future two-dimensional materials: recent progress and perspectives

Abraham, B. M.; Parey, Vanshree; Singh, Jayant K.

doi:10.1039/d1tc06029e

Cited by 25 publications

(12 citation statements)

References 340 publications

(227 reference statements)

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“…The screening of potential MXene-based catalysts from their tremendous combinatorial and structural space requires a huge amount of computational resources. 41 In traditional routine simulations, the H-adsorption energy is typically the most important parameter in evaluating the HER activity. 42 According to the Sabatier principle, the binding of hydrogen should be neither too strong nor too weak to obtain the best catalytic activity.…”

Section: Introductionmentioning

confidence: 99%

Fusing a machine learning strategy with density functional theory to hasten the discovery of 2D MXene-based catalysts for hydrogen generation

et al. 2023

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Section: Introductionmentioning

confidence: 99%

Fusing a machine learning strategy with density functional theory to hasten the discovery of 2D MXene-based catalysts for hydrogen generation

et al. 2023

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“…Recently, molecular receptors of chemosensors and chemodosimeters based on the o-hydroxyaniline (OHA) moiety, Phos-1, 3-oxime-4-hydroxy-1,8-naphthalic- n -butylimide (R1)-doped polycaprolactone electrospun fibers, and N -(rhodamine B)-deoxylactam-ethylenediamine were successfully constructed for visual and selective detection of phosgene. However, these techniques require sophisticated procedures, have high maintenance costs, and often are limited by poor portability. ,,− On the other hand, nanostructured materials have been extensively investigated in various applications, especially in sensing and catalysis technology because of their facile manufacturing process, high sensitivity and selectivity, capabilities for real-time detection, and simple operations. ,− The underlying sensing mechanism for these types of devices mainly lies in modulating their conductivity due to the charge transfer between the adsorbates and substrate. The interactions of phosgene on pristine and Sc-doped boron nitride nanotubes (BNNTs) were investigated using quantum mechanical calculations, and researchers found an improved reactivity of phosgene toward Sc-doped BNNTs .…”

Section: Introductionmentioning

confidence: 99%

First-Principles Study of Two-Dimensional B-Doped Carbon Nanostructures for Toxic Phosgene Gas Detection

Parey

Abraham

Thapa

2022

ACS Appl. Nano Mater.

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The diverse coordination environment on the surface of carbon-based nanomaterials contributes significantly to their unique adsorption properties. Here, we perform firstprinciples calculations to determine the sensitivity and selectivity of pristine, 1B, and homonuclear 2B-doped graphdiyne, pentagraphene, and phagraphene structures toward toxic phosgene (COCl 2 ) gas molecule. The strength of the phosgene gas adsorption on the perfect surfaces is negligible, while the substitution of homonuclear boron on the studied substrates can make inert carbon allotropes into an active material for capturing the COCl 2 gas molecule. Further, the charge density difference and Lowdin charge analysis were computed to provide additional insights for understanding the phenomenon clearly, and the results are completely consistent with the observed trends. The prominent changes in the electronic structure of homonuclear boron-doped surfaces indicate strong reactivity toward phosgene gas molecules, thereby inducing significant variations in the conductivity or resistivity of the sensing device. The π electron occupancy is correlated with the sensing of carbon materials toward phosgene. Overall, homonuclear 2B-doped graphidyne and 1B/2B-doped pentagraphene display high selectivity and sensitivity with better performance, which makes them potential candidates toward target phosgene gas molecules. These fundamental atomic-scale insights may furnish novel outcomes into the rational design of defect engineered carbon-based nanomaterials for the detection of toxic phosgene gas molecules.

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“…Solution mixing techniques have produced most MXene-reinforced polymer nanocomposites due to the hydrophilic character of MXene nanosheets supplied by the functional groups [ 32 , 33 ]. As shown in Figure 5 , MXene nanoparticles are often distributed in polar solvents such as water [ 34 ], N , N -dimethylformamide (DMF) [ 35 ], and dimethylsulfoxide (DMSO) [ 36 ].…”

Section: Fabrication Of Mxene Compositementioning

confidence: 99%

MXene Based Nanocomposites for Recent Solar Energy Technologies

et al. 2022

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This article discusses the design and preparation of a modified MXene-based nanocomposite for increasing the power conversion efficiency and long-term stability of perovskite solar cells. The MXene family of materials among 2D nanomaterials has shown considerable promise in enhancing solar cell performance because of their remarkable surface-enhanced characteristics. Firstly, there are a variety of approaches to making MXene-reinforced composites, from solution mixing to powder metallurgy. In addition, their outstanding features, including high electrical conductivity, Young’s modulus, and distinctive shape, make them very advantageous for composite synthesis. In contrast, its excellent chemical stability, electronic conductivity, tunable band gaps, and ion intercalation make it a promising contender for various applications. Photovoltaic devices, which turn sunlight into electricity, are an exciting new area of research for sustainable power. Based on an analysis of recent articles, the hydro-thermal method has been widely used for synthesizing MXene-based nano-composites because of the easiness of fabrication and low cost. Finally, we identify new perspectives for adjusting the performance of MXene for various nanocomposites by controlling the composition of the two-dimensional transition metal MXene phase.

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A strategic review of MXenes as emergent building blocks for future two-dimensional materials: recent progress and perspectives

Abstract: The breathtaking success of MXenes arising from a library of unique and fascinating properties has triggered world-wide research interest and opened up several new directions in understanding the science and...

Cited by 25 publications

References 340 publications

Fusing a machine learning strategy with density functional theory to hasten the discovery of 2D MXene-based catalysts for hydrogen generation

Fusing a machine learning strategy with density functional theory to hasten the discovery of 2D MXene-based catalysts for hydrogen generation

First-Principles Study of Two-Dimensional B-Doped Carbon Nanostructures for Toxic Phosgene Gas Detection

MXene Based Nanocomposites for Recent Solar Energy Technologies

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