First-Principles Study of Ti-Deficient Ti3C2 MXene Nanosheets as NH3 Gas Sensors

Li, Li; Cao, Honghao; Liang, Zhishen; Cheng, Yongfa; Liu, Zunyu; Yan, Shuwen; Jia, Shuangfeng; Wang, Jianbo; Gao, Yihua

doi:10.1021/acsanm.1c04158

Cited by 37 publications

(18 citation statements)

References 38 publications

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“…Li et al showed that Ti-deficient Ti 3 C 2 O 2 MXene has a relatively stronger physical interaction with NH 3 and is comparatively more suitable for a highly sensitive NH 3 gas sensor. 160 However, the studies above reported on the gas sensing behavior of MXenes with a single functional group as surface termination. The synthesized MXene materials have a combination of −F, −O, and −OH surface termination groups, with ratios hugely based on the etchant type and the synthesis route.…”

Section: ■ Mxene Propertiesmentioning

confidence: 99%

“…N atoms of the NH 3 molecule located on the top of the Hf atom in a C-vacancy Hf 2 CO 2 (TH–CVH) were found to be helpful as a reusable gas sensor under strain conditions. Li et al showed that Ti-deficient Ti 3 C 2 O 2 MXene has a relatively stronger physical interaction with NH 3 and is comparatively more suitable for a highly sensitive NH 3 gas sensor . However, the studies above reported on the gas sensing behavior of MXenes with a single functional group as surface termination.…”

Section: Mxene-based Gas Sensorsmentioning

confidence: 99%

See 1 more Smart Citation

A Family of 2D-MXenes: Synthesis, Properties, and Gas Sensing Applications

et al. 2022

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Gas sensors, capable of detecting and monitoring trace amounts of gas molecules or volatile organic compounds (VOCs), are in great demand for numerous applications including diagnosing diseases through breath analysis, environmental and personal safety, food and agriculture, and other fields. The continuous emergence of new materials is one of the driving forces for the development of gas sensors. Recently, 2D materials have been gaining huge attention for gas sensing applications, owing to their superior electrical, optical, and mechanical characteristics. Especially for 2D MXenes, high specific area and their rich surface functionalities with tunable electronic structure make them compelling for sensing applications. This Review discusses the latest advancements in the 2D MXenes for gas sensing applications. It starts by briefly explaining the family of MXenes, their synthesis methods, and delamination procedures. Subsequently, it outlines the properties of MXenes. Then it describes the theoretical and experimental aspects of the MXenes-based gas sensors. Discussion is also extended to the relation between sensing performance and the structure, electronic properties, and surface chemistry. Moreover, it highlights the promising potential of these materials in the current gas sensing applications and finally it concludes with the limitations, challenges, and future prospects of 2D MXenes in gas sensing applications.

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Section: ■ Mxene Propertiesmentioning

confidence: 99%

Section: Mxene-based Gas Sensorsmentioning

confidence: 99%

A Family of 2D-MXenes: Synthesis, Properties, and Gas Sensing Applications

et al. 2022

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“…Most experimental sensors concentrate on the terminational groups over the MXene. In a recent theoretical calculation work, Li et al proposed the Ti vacancy may enhance the interaction of Ti-deficient Ti 3 C 2 O 2 with NH 3 molecule, [205] compared to pristine Ti 3 C 2 O 2 species. Indeed, the Ti-deficient MXene-based sensor demonstrates larger current change than the pristine MXene when exposed to NH 3 gas.…”

Section: Gas Sensors Based On Mxene Chemiresistorsmentioning

confidence: 99%

Toward Smart Sensing by MXene

Huang

Peng

et al. 2022

Small

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MXene is typically exfoliated by selective etching the A layer of MAX phase. [1] One example of MXene, Ti 3 C 2 F x , satisfies the stoichiometric ratio of n + 1/n, in which M, X, and T stand for transition metals, carbon or nitrogen, terminal groups at surfaces, respectively. The MXene has exhibited extraordinary electrical, [2][3][4] optical, [5] mechanical, [6][7][8] and electrochemical properties [9] since its first discovery, [10] which has become an emerging material for sensing, [11,12] communication, [13,14] energy, [15,16] environmental, [17] and healthcare applications. [18][19][20] There are many reviews existing for electrochemical energy storage, including supercapacitors, lithium ion batteries, [21][22][23] sodium ion batteries, zinc ion batteries, [24][25][26] lithium-sulfur batteries, and energy conversions, [27][28][29] includingThe Internet of Things era has promoted enormous research on sensors, communications, data fusion, and actuators. Among them, sensors are a prerequisite for acquiring the environmental information for delivering to an artificial data center to make decisions. The MXene-based sensors have aroused tremendous interest because of their extraordinary performances. In this review, the electrical, electronic, and optical properties of MXenes are first introduced. Next, the MXene-based sensors are discussed according to the sensing mechanisms such as electronic, electrochemical, and optical methods. Initially, biosensors are introduced based on chemiresistors and field-effect transistors. Besides, the wearable pressure sensor is demonstrated with piezoresistive devices. Third, the electrochemical methods include amperometry and electrochemiluminescence as examples. In addition, the optical approaches refer to surface plasmonic resonance and fluorescence resonance energy transfer. Moreover, the prospects are delivered of multimodal data fusion toward complicated human-like senses. Eventually, future opportunities for MXene research are conveyed in the new material discovery, structure design, and proof-of-concept devices.

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“…Ti 3 C 2 is a typical transition metal carbide with multilayer metal ion adsorption behavior, with ultra-high electrical conductivity and extraordinary mechanical and electronic properties [ 17 , 18 ]. Ti 3 C 2 is expected to be the most competitive material candidate in some fields, such as high-performance ultra-thin electronics and storage [ 19 , 20 ]. Mathis et al [ 21 ] investigated the MXene nanosheets (Al-Ti 3 C 2 ), and found they have higher quality, increased oxidation resistance, and electronic conductivity increased to 20,000 S/cm.…”

Section: Introductionmentioning

confidence: 99%

The Combined Effects of an External Field and Novel Functional Groups on the Structural and Electronic Properties of TMDs/Ti3C2 Heterostructures: A First-Principles Study

Zheng

Wang

et al. 2023

Nanomaterials

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The stacking of Ti3C2 with transition metal dihalide (TMDs) materials is an effective strategy to improve the physical properties of a single material, and the tuning of the related properties of these TMDs/Ti3C2 heterostructures is also an important scientific problem. In this work, we systematically investigated the effects of an external field and novel functional groups (S, Se, Cl, Br) on the structural and electronic properties of TMDs/Ti3C2X2 heterostructures. The results revealed that the lattice parameters and interlayer distance of TMDs/Ti3C2 increased with the addition of functional groups. Both tensile and compressive strain obviously increased the interlayer distance of MoS2/Ti3C2X2 (X = S, Se, Cl, Br) and MoSe2/Ti3C2X2 (X = Se, Br). In contrast, the interlayer distance of MoSe2/Ti3C2X2 (X = S, Cl) decreased with increasing compressive strain. Furthermore, the conductivity of TMDs/Ti3C2 increased due to the addition of functional groups (Cl, Br). Strain caused the bandgap of TMDs to narrow, and effectively adjusted the electronic properties of TMDs/Ti3C2X2. At 9% compressive strain, the conductivity of MoSe2/Ti3C2Cl2 increased significantly. Meanwhile, for TMDs/Ti3C2X2, the conduction band edge (CBE) and valence band edge (VBE) at the M and K points changed linearly under an electric field. This study provides valuable insight into the combined effects of an external field and novel functional groups on the related properties of TMDs/Ti3C2X2.

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First-Principles Study of Ti-Deficient Ti₃C₂ MXene Nanosheets as NH₃ Gas Sensors

Cited by 37 publications

References 38 publications

A Family of 2D-MXenes: Synthesis, Properties, and Gas Sensing Applications

A Family of 2D-MXenes: Synthesis, Properties, and Gas Sensing Applications

Toward Smart Sensing by MXene

The Combined Effects of an External Field and Novel Functional Groups on the Structural and Electronic Properties of TMDs/Ti3C2 Heterostructures: A First-Principles Study

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