Transition Metal (Co, V, W, Zr) Single-Atom Decorated Biphenylene for Enhancing the Sensing Performance of SF₆ Decomposition Molecules

Langmuir, Год журнала: 2024, Номер 40(18), С. 9490 - 9500

Опубликована: Апрель 26, 2024

The highly sensitive gas sensors used to monitor the decomposition of toxic gases in dielectric materials electrical equipment are vital preventing safety problems arising from corrosion equipment. Recently, biphenylene (BPN) has been prepared through surface interpolymer hydrofluorination (HF zipper) reaction, whereas potential gas-sensitive devices based on BPN monolayer have lacked in-depth investigation. stable geometries, adsorption energies, interlayer distances, and charge transfers small molecules (H2S, SO2, SOF2, SO2F2) produced by SF6 chalcogenide adsorbed original systematically researched using nonequilibrium Green's function methods density functional theory. results indicated that all physisorbed, while type turned physisorption chemisorption when carried out with adsorbing a transition metal atom (TMA). In addition, characteristics current–voltage (I–V) curves H2S SO2 TMA–BPN revealed currents BPN-based displayed an obvious anisotropy, zigzag direction larger than armchair orientation regardless molecular cases. Moreover, difference for TMA-decorated changed more remarkably before after direction. This work offers insights into design monolayer.

Язык: Английский

---

AI enhanced metasurface sensor design for ultra-sensitive terahertz gas detection using 2D materials

AIP Advances, Год журнала: 2025, Номер 15(4)

Опубликована: Апрель 1, 2025

Recent advancements in gas sensing technologies have significantly enhanced the detection and monitoring of gases across various applications, including environmental protection industrial safety. This paper presents a novel metasurface-based sensor design that integrates advanced two-dimensional materials, such as graphene, copper, MXene, to achieve high sensitivity selectivity terahertz detection. The proposed architecture features central circular resonator surrounded by square ring resonator, optimized for plasmonic modes, an additional gold-coated amplify capabilities. Through comprehensive modeling simulation, sensor’s performance was optimized, demonstrating remarkable with peak value 800 GHz/RIU robust responses concentrations. Moreover, implementation polynomial regression models further demonstrates relationship between structural parameters performance, achieving perfect predictive accuracy (R2 = 1.00). results indicate this innovative not only addresses growing demand efficient solutions but also sets stage future developments technology, implications healthcare diagnostics monitoring.

Язык: Английский

---

Susceptible Detection of Organic Molecules Based on C₃B/Graphene and C₃N/Graphene van der Waals Heterojunction Gas Sensors

ACS Sensors, Год журнала: 2024, Номер 9(9), С. 4822 - 4832

Опубликована: Сен. 12, 2024

Constructing van der Waals (vdW) heterostructures is a prospective approach that essential for developing new generation of functional two-dimensional (2D) materials and designing conceptual nanodevices. Using density-functional theory combined with nonequilibrium Green's function allows the theoretical systematic exploration electronic structure, transport properties, sensitivity organic small molecules adsorbed on 2D C

Язык: Английский

---

Potential room temperature Li-ion battery thermal runaway gases sensor based on heterometal-doped CdS monolayer: Insights from DFT study

International Journal of Hydrogen Energy, Год журнала: 2024, Номер 94, С. 1036 - 1045

Опубликована: Ноя. 16, 2024

Язык: Английский

---

Research on hydrogen storage and its gas sensing modulation of two-dimensional BeN4 monolayer in relation to concentration, humidity, and metal modification

Fuel, Год журнала: 2025, Номер 387, С. 134430 - 134430

Опубликована: Янв. 21, 2025

Язык: Английский

---

DFT calculation for organic semiconductor-based gas sensors: Sensing mechanism, dynamic response and sensing materials

Chinese Chemical Letters, Год журнала: 2025, Номер unknown, С. 110906 - 110906

Опубликована: Янв. 1, 2025

Язык: Английский

---

Adsorption and sensing properties of transition metal (Ni, Rh) modified Janus ReSSe monolayers for lithium-ion battery thermal runaway gases: A first principle study

Chinese Journal of Physics, Год журнала: 2025, Номер unknown

Опубликована: Янв. 1, 2025

Язык: Английский

---

Hydrogen storage in Ti doped 4-6-8 biphenylene (Ti.C468): Insights from density functional theory

International Journal of Hydrogen Energy, Год журнала: 2024, Номер 79, С. 377 - 393

Опубликована: Июль 8, 2024

Язык: Английский

---

First-principles investigations of As-doped tetragonal boron nitride nanosheet for toxic gas sensing application

Nanoscale Advances, Год журнала: 2024, Номер 7(1), С. 354 - 369

Опубликована: Ноя. 21, 2024

The adsorption of CO 2 , SO 3 and H S gases on pristine As-doped tetragonal boron nitride sheets (BNS) has been studied. As-doping significantly improves BNS's process.

Язык: Английский

---

Biaxila strain modulated high anisotropic gas-sensing performance of C5N-based two-dimensional devices: A first-principles study

Surfaces and Interfaces, Год журнала: 2024, Номер 48, С. 104277 - 104277

Опубликована: Апрель 15, 2024

Язык: Английский

---