Effect of coexistence of vacancy and strain on the electronic properties of NH3 adsorption on the Hf2CO2 MXene from first-principles calculations

Li, Shanshan; Cui, Xing-Hao; Li, Xiaohong; Yan, Hai-Tao; Zhang, Rui-Zhou; Cui, Hong‐Ling

doi:10.1016/j.vacuum.2021.110774

Cited by 18 publications

(4 citation statements)

References 44 publications

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“…Shan et al investigated the effect of vacancy (including Hf-, O-, C-vacancy) and strain coexistence on the electronic properties of NH 3 adsorbed on the Hf 2 CO 2 MXene. 159 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.…”

Section: ■ Mxene Propertiesmentioning

confidence: 99%

“…Additionally, external strains and vertical electric fields can easily modulate the NH 3 adsorption strength and alter the electronic structures, allowing for the controllable capture/release of NH 3 molecules from monolayer Hf 2 CO 2 . Shan et al investigated the effect of vacancy (including Hf-, O-, C-vacancy) and strain coexistence on the electronic properties of NH 3 adsorbed on the Hf 2 CO 2 MXene . 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.…”

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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“…Using the PBE functional of GGA, the pseudopotentials were constructed using the plane wave ultrasoft pseudopotential SCF [1,12,15], where the truncation energy of the plane wave was set as 400 eV, the convergence accuracy in the iteration process was 2 × 10 −6 eV/atom, the self-consistent iteration was 300 times, the force converge was 0.03 eV/atom, the tolerance deviation was not higher than 0.005, the stress deviation was under 0.08 GPa, and the k-points value was 2 × 3 × 1 in the Brillouin zone.…”

Section: Computing Methodsmentioning

confidence: 99%

Adsorption Characteristics between Ti Atoms of TiO2(100) and Corrosive Species of CO2-H2S-Cl− System in Oil and Gas Fields

Zhu

Wang

et al. 2023

Materials

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The service environment of OCTG (Oil Country Tubular Goods) in oil and gas fields is becoming more and more severe due to the strong affinity between ions or atoms of corrosive species coming from solutions and metal ions or atoms on metals. While it is difficult for traditional technologies to accurately analyze the corrosion characteristics of OCTG in CO2-H2S-Cl− systems, it is necessary to study the corrosion-resistant behavior of TC4 (Ti-6Al-4V) alloys based on an atomic or molecular scale. In this paper, the thermodynamic characteristics of the TiO2(100) surface of TC4 alloys in the CO2-H2S-Cl− system were simulated and analyzed by first principles, and the corrosion electrochemical technologies were used to verify the simulation results. The results indicated that all of the best adsorption positions of corrosive ions (Cl−, HS−, S2−, HCO3−, and CO32−) on TiO2(100) surfaces were bridge sites. A forceful charge interaction existed between Cl, S, and O atoms in Cl−, HS−, S2−, HCO3−, CO32−, and Ti atoms in TiO2(100) surfaces after adsorption in a stable state. The charge was transferred from near Ti atoms in TiO2 to near Cl, S, and O atoms in Cl−, HS−, S2−, HCO3−, and CO32−. Electronic orbital hybridization occurred between 3p5 of Cl, 3p4 of S, 2p4 of O, and 3d2 of Ti, which was chemical adsorption. The effect strength of five corrosive ions on the stability of TiO2 passivation film was S2− > CO32− > Cl− > HS− > HCO3−. In addition, the corrosion current density of TC4 alloy in different solutions containing saturated CO2 was as follows: NaCl + Na2S + Na2CO3 > NaCl + Na2S > NaCl + Na2CO3 > NaCl. At the same time, the trends of Rs (solution transfer resistance), Rct (charge transfer resistance), and Rc (ion adsorption double layer resistance) were opposite to the corrosion current density. The corrosion resistance of TiO2 passivation film to corrosive species was weakened owing to the synergistic effect of corrosive species. Severe corrosion resulted, especially pitting corrosion, which further proved the simulation results mentioned above. Thus, this outcome provides the theoretical support to reveal the corrosion resistance mechanism of OCTG and to develop novel corrosion inhibitors in CO2-H2S-Cl− environments.

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“…MXene consists of metal carbide and metal nitride materials with a 2D layered structure [32]. It is exfoliated via the MAX phase and has a universal chemical formula M n+1 AX n (n = 1, 2, or 3), where M represents early transition metals, A usually represents chemical elements of the third or fourth main group, and X represents nitrogen or carbon [33][34][35]. Due to its large surface-to-volume ratio and metal level conductivity, MXene significantly enhances the detection limit of small molecules for SPR sensors modified with MXene.…”

Section: Introductionmentioning

confidence: 99%

Differential Evolution Particle Swarm Optimization for Phase-Sensitivity Enhancement of Surface Plasmon Resonance Gas Sensor Based on MXene and Blue Phosphorene/Transition Metal Dichalcogenide Hybrid Structure

Yue,

Ding,

Tao

et al. 2023

Sensors

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A differential evolution particle swarm optimization (DEPSO) is presented for the design of a high-phase-sensitivity surface plasmon resonance (SPR) gas sensor. The gas sensor is based on a bilayer metal film with a hybrid structure of blue phosphorene (BlueP)/transition metal dichalcogenides (TMDCs) and MXene. Initially, a Ag-BlueP/TMDCs-Ag-MXene heterostructure is designed, and its performance is compared with that of the conventional layer-by-layer method and particle swarm optimization (PSO). The results indicate that optimizing the thickness of the layers in the gas sensor promotes phase sensitivity. Specifically, the phase sensitivity of the DEPSO is significantly higher than that of the PSO and the conventional method, while maintaining a lower reflectivity. The maximum phase sensitivity achieved is 1.866 × 106 deg/RIU with three layers of BlueP/WS2 and a monolayer of MXene. The distribution of the electric field is also illustrated, demonstrating that the optimized configuration allows for better detection of various gases. Due to its highly sensitive characteristics, the proposed design method based on the DEPSO can be applied to SPR gas sensors for environmental monitoring.

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Effect of coexistence of vacancy and strain on the electronic properties of NH3 adsorption on the Hf2CO2 MXene from first-principles calculations

Cited by 18 publications

References 44 publications

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

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

Adsorption Characteristics between Ti Atoms of TiO2(100) and Corrosive Species of CO2-H2S-Cl− System in Oil and Gas Fields

Differential Evolution Particle Swarm Optimization for Phase-Sensitivity Enhancement of Surface Plasmon Resonance Gas Sensor Based on MXene and Blue Phosphorene/Transition Metal Dichalcogenide Hybrid Structure

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