DFT study of NH3 adsorption on 2D monolayer MXenes (M2C, M = Cr, Fe) via oxygen functionalization: Suitable materials for gas sensors

Banu, A. Aseema; Sinthika, S.; Premkumar, S.; Vigneshwaran, J.; Karazhanov, Smagul

doi:10.1016/j.flatc.2021.100329

Cited by 30 publications

(19 citation statements)

References 53 publications

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“…Based on the stable T-type configurations, spin-polarized band structures for all the M 2 C configurations are calculated, , and the corresponding results are provided in Figure S1 in Supporting Information. From the figure, all the bare M 2 C MXenes are observed to be magnetic metals.…”

Section: Resultsmentioning

confidence: 99%

Two-Dimensional Half-Metallic and Semiconducting Lanthanide-Based MXenes

et al. 2022

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As a large family of two-dimensional materials, MXenes have attracted intensive attention in recent years. For more functional applications, it is of great significance to determine new MXene members. Here, we theoretically expand the M elements of MXenes to the lanthanide series. Based on density functional theory calculations, the bare lanthanide-based carbides M2C (M = Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, and Yb) and the corresponding fluorine- and hydroxyl-terminated configurations are investigated. Most of the fluorine- and hydroxyl-terminated MXenes investigated are half-metals. Specifically, in the half-metallic Eu2CF2, the spin-down states show a band gap larger than 2 eV, implying this configuration’s potential applications in spin generation and injection. Both Gd2CT2 (T = F and OH) are magnetic semiconductors. The former shows an indirect band gap of 1.38 eV, while the latter presents a direct one of 0.882 eV. These two configurations also show large magnetic moments higher than 13.7 μB per unit cell. All the hydroxyl-terminated MXene members show relatively low work functions, with the lowest value of 1.46 eV determined in Tm2C(OH)2. These predicted electronic properties imply that the lanthanide-based MXenes could have potential applications in spintronics, information storage, near-infrared detectors, field effect transistors, and field emitter cathodes.

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Section: Resultsmentioning

confidence: 99%

Two-Dimensional Half-Metallic and Semiconducting Lanthanide-Based MXenes

et al. 2022

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“…As a result, the molecule will likely adhere to Cr 2 C more strongly than its O-terminated surface ( Figure 5 b). According to Bader charge analyses of the induced net charges on M 2 C MXenes, the electron density distribution between the negatively charged N of NH 3 and the positively charged Cr/Fe interface would be crucial to the adsorption [ 55 ].…”

Section: Application Of Mxenes Materials For Sensorsmentioning

confidence: 99%

“… ( a ) The virtual sensor array of MXene 2D material for the ethanol detection in the presence of various concentrations of methanol and water; ( b ) simulation of 2D layered Transition-metal carbide and calculations for NH 3 gas detection; ( c ) Ti 3 C 2 T x /WSe 2 energy-band graph in air and ethanol, illustrating the change in the depletion region caused by the interaction of adsorbed oxygen species and ethanol molecules. Reproduced with permission from references [ 49 , 54 , 55 ]. …”

Section: Figurementioning

confidence: 99%

Application Prospects of MXenes Materials Modifications for Sensors

Tran

Doan

et al. 2023

Micromachines

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The first two-dimensional (2D) substance sparked a boom in research since this type of material showed potential promise for applications in field sensors. A class of 2D transition metal nitrides, carbides, and carbonitrides are referred to as MXenes. Following the 2011 synthesis of Ti3C2 from Ti3AlC2, much research has been published. Since these materials have several advantages over conventional 2D materials, they have been extensively researched, synthesized, and studied by many research organizations. To give readers a general understanding of these well-liked materials, this review examines the structures of MXenes, discusses various synthesis procedures, and analyzes physicochemistry properties, particularly optical, electronic, structural, and mechanical properties. The focus of this review is the analysis of modern advancements in the development of MXene-based sensors, including electrochemical sensors, gas sensors, biosensors, optical sensors, and wearable sensors. Finally, the opportunities and challenges for further study on the creation of MXenes-based sensors are discussed.

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“…In a similar vein, another theoretical NH 3 gas sensor based on MXenes was modeled by Banu et al The MXenes considered in this case were M 2 C (M = Cr, Fe) and M 2 CO 2 . The calculations were done with plane wave DFT, optimized by using the PBE-GGA functional.…”

Section: Applications Of Mxenesmentioning

confidence: 99%

Surface-Modified MXenes: Simulation to Potential Applications

Saha

Dalmieda

Patel

2023

ACS Appl. Electron. Mater.

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MXenes are promising two-dimensional materials with good electrical conductivity, layered structure, biocompatibility, hydrophilicity, chemical inertness, and high surface area. Since the discovery of MXenes, they have been used for multiple applications, including energy storage, sensors, electronics, and optical devices. Theoretically, various MXenes are predicted by multiple studies, but few have been synthesized experimentally. The synthesized MXenes can possess various terminating groups that provide a great avenue to modify the surface of MXenes to fine-tune their chemical and physical properties. Notably, the terminating group of MXenes can be adjusted using diverse modification strategies, including covalent and noncovalent approaches. To advance future applications, it is necessary to have a deeper understanding of both theoretical and experimental approaches of MXenes. Although there have been some reviews on MXenes, less attention has been paid to the essential principle involved in surface modification using covalent and noncovalent chemistry and the controllable design of various MXenes compositions based on the theoretical calculations. This review focuses on a detailed understanding of the synthesis process of MXenes, as well as theoretical and experimental approaches toward the determination of their physical and chemical properties. In effect, both synthetic methods and postsynthesis functionalization will be complemented by density functional theory calculations. Furthermore, various functionalization strategies of MXenes have been discussed. Finally, we have provided an overview of current trends of modified MXenes in energy storage devices, electrocatalysts, and sensors applications with a brief comparison of the current state-of-the-art methods. This review will help researchers understand the feasibility of MXenes at the fundamental level for potential use in large-scale practical applications.

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DFT study of NH3 adsorption on 2D monolayer MXenes (M2C, M = Cr, Fe) via oxygen functionalization: Suitable materials for gas sensors

Cited by 30 publications

References 53 publications

Two-Dimensional Half-Metallic and Semiconducting Lanthanide-Based MXenes

Two-Dimensional Half-Metallic and Semiconducting Lanthanide-Based MXenes

Application Prospects of MXenes Materials Modifications for Sensors

Surface-Modified MXenes: Simulation to Potential Applications

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