First-principles analysis of Ti3C2Tx MXene as a promising candidate for SF6 decomposition characteristic components sensor

Zeng, Fuping; Feng, Xiaoxuan; Chen, Xiaoyue; Yao, Qiang; Miao, Yulong; Dai, Liangjun; Li, Yi; Tang, Ju

doi:10.1016/j.apsusc.2021.152020

Cited by 46 publications

(21 citation statements)

References 37 publications

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“…Moreover, Zeng et al showed that hydroxyl groups terminated Ti 3 C 2 T x MXene (Ti 3 C 2 (OH) 2 ) have better sensing performance for SF 6 decomposition characteristic components, in theory, followed by Ti 3 C 2 O 2 and Ti 3 C 2 F x . 175 Hence, the type and proportion of termination groups of Ti 3 C 2 T x can regulate by a proper synthesis approach, and the gas detection for various gases can be achieved.…”

Section: ■ Mxene Propertiesmentioning

confidence: 99%

“…The results revealed that Ti 3 C 2 F 2 and Ti 3 C 2 O 2 with point vacancy are possible novel sensing materials to detect SF 6 decomposed species with high sensitivity and low electronic noise. Moreover, Zeng et al showed that hydroxyl groups terminated Ti 3 C 2 T x MXene (Ti 3 C 2 (OH) 2 ) have better sensing performance for SF 6 decomposition characteristic components, in theory, followed by Ti 3 C 2 O 2 and Ti 3 C 2 F x . Hence, the type and proportion of termination groups of Ti 3 C 2 T x can regulate by a proper synthesis approach, and the gas detection for various gases can be achieved.…”

Section: Mxene-based Gas Sensorsmentioning

confidence: 99%

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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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“…The DFT-D method was used to calculate the weak interaction between adsorbed atom and substrate to obtain a more accurate result. The DFT semi-core pseudopotential (DSPP) method was used to deal with core electron relativity effects [38]. The double numerical plus polarization (DNP) method was selected for the linear combination of atomic orbitals [39,40].…”

Section: Computation Methodsmentioning

confidence: 99%

Pd-GaSe and Pd3-GaSe Monolayers: Two Promising Candidates for Detecting Dissolved Gases in Transformer Oil

2022

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In this paper, the adsorption behaviors of three gases (H2, CO, and C2H2) decomposed by the transformer oil on Pd-GaSe and Pd3-GaSe monolayers were calculated by density functional theory. Compared with Pd single-atom doping, Pd3 cluster doping changed the original structure and charge distribution to a greater extent, and more obviously improved the conductivity. According to the analysis of adsorption energy, charge transfer and deformation charge density, the results show that the two doped structures have better adsorption performance for the three gas molecules (H2, CO, and C2H2) than the intrinsic GaSe monolayer. Compared with Pd-GaSe, Pd3-GaSe showed stronger adsorption property for the three gases. Analysis of frontier molecular orbitals and recovery characteristics shows that Pd3-GaSe can be used as an ideal gas sensitive material for H2 detection because of its good desorption properties and obvious conductivity changes. Pd-GaSe can be used as a disposable resistive sensor for CO. Pd3-GaSe is a kind of sensing material suitable for disposable resistance sensors for CO and C2H2. These two doped structures have great application potential in gas adsorption and detection, and provide indications for further study on gas sensor detection by means of metal-doped GaSe monolayer.

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“…The atomic models in Figure 9a indicate that the optimized lattice constants of Ti 3 C 2 T x and TiO 2 are calculated to be 3.071 and 3.793 Å, respectively, which are highly consistent with previous studies. 55,56 As displayed in Figure 9b, the partial density of states (PDOS) suggests the metallic characteristics of both T-T and P-T-T composites with no magnetism. There exist several discontinuous states in the energy region between −2.8 and −0.5 eV for the T-T composite.…”

Section: Figures S3d−f and 5d−f Show The Photocatalytic Behaviors Of ...mentioning

confidence: 97%

Selective Photocatalytic Activities of Amino Acids/Peptide-Ti₃C₂T_x-TiO₂ Composites Induced by Calcination: Adsorption Enhancement vs Charge Transfer Enhancement

et al. 2023

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A ternary component photocatalyst composed of amino acids/peptide, Ti 3 C 2 T x , and TiO 2 was created by incorporating peptide chains of wool keratin between T i 3 C 2 T x nanosheets and TiO 2 nanoparticles through the combination of both low-temperature vibration-assisted grinding process for making Ti 3 C 2 T x nanosheets and hydrothermal synthesis process for producing TiO 2 nanoparticles. The as-obtained amino acid/ peptide-Ti 3 C 2 T x -TiO 2 (P-T-T) composite was further calcined under nitrogen gas protection condition to produce calcined P-T-T composite photocatalysts (CP-T-T). The photocatalytic properties of the control Ti 3 C 2 T x -TiO 2 (T-T), P-T-T, and calcined P-T-T (CP-T-T) composites were evaluated by examining their performance in the photodegradation of C.I. Reactive Blue 194 dye, tetracycline hydrochloride, and levofloxacin antibiotics. First-principles calculations were performed to verify the experimental results. It was concluded that in comparison with the T-T and P-T-T composites, the CP-T-T composite showed a significantly better photocatalytic activity in the decomposition of C.I. Reactive Blue 194. This was ascribed to the large Brunauer−Emmett− Teller (BET) specific surface area, the presence of micropores and mesopores, the narrowed band gap with an internal electric field (IEF), and the intimate contacts among the peptide, Ti 3 C 2 T x , and TiO 2 , which resulted in the fast transfer and separation of charge carriers in the photocatalytic activity of the composite. The P-T-T and CP-T-T composite photocatalysts have shown different photodegradation pathways when degrading the C.I. Reactive Blue 194 dyes. The peptide chains of wool keratin led to the redistribution of the electron accumulation and depletion on the peptide, Ti 3 C 2 T x , and TiO 2 , which changed the direction of IEF in the composite. It is interestingly noted that, when degrading C.I. Reactive Blue 194, the P-T-T composite photocatalysts showed an adsorption-mediated photocatalytic degradation while CP-T-T composite photocatalysts showed an charge transfer-mediated photocatalytic degradation.

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First-principles analysis of Ti3C2Tx MXene as a promising candidate for SF6 decomposition characteristic components sensor

Cited by 46 publications

References 37 publications

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

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

Pd-GaSe and Pd3-GaSe Monolayers: Two Promising Candidates for Detecting Dissolved Gases in Transformer Oil

Selective Photocatalytic Activities of Amino Acids/Peptide-Ti₃C₂T_x-TiO₂ Composites Induced by Calcination: Adsorption Enhancement vs Charge Transfer Enhancement

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First-principles analysis of Ti3C2Tx MXene as a promising candidate for SF6 decomposition characteristic components sensor

Cited by 46 publications

References 37 publications

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

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

Pd-GaSe and Pd3-GaSe Monolayers: Two Promising Candidates for Detecting Dissolved Gases in Transformer Oil

Selective Photocatalytic Activities of Amino Acids/Peptide-Ti3C2Tx-TiO2 Composites Induced by Calcination: Adsorption Enhancement vs Charge Transfer Enhancement

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Selective Photocatalytic Activities of Amino Acids/Peptide-Ti₃C₂T_x-TiO₂ Composites Induced by Calcination: Adsorption Enhancement vs Charge Transfer Enhancement