Noble metal (Pd, Pt)-functionalized WSe2 monolayer for adsorbing and sensing thermal runaway gases in LIBs: a first-principles investigation

Environmental Research, Год журнала: 2025, Номер unknown, С. 120847 - 120847

Опубликована: Янв. 1, 2025

Язык: Английский

---

Promoting sensitivity and selectivity of SF6 gas sensor based on metal (Rh, Pd, Ag)-doped monolayer GaTe: A DFT study

Chemical Physics Letters, Год журнала: 2024, Номер 840, С. 141126 - 141126

Опубликована: Фев. 15, 2024

Язык: Английский

---

A first-principles study of SOF2 and SO2F2 adsorption onto PdSe2-based monolayers: favorable sensitivity and selectivity by doping single Cu or Rh atom

Environmental Research, Год журнала: 2025, Номер unknown, С. 120843 - 120843

Опубликована: Янв. 1, 2025

Язык: Английский

---

Adsorption and sensing properties of greenhouse gases (CO2, CH4, N2O and SF6) on pristine and Cr modified WSe2 monolayer based on density functional theory

Colloids and Surfaces A Physicochemical and Engineering Aspects, Год журнала: 2024, Номер 689, С. 133621 - 133621

Опубликована: Март 2, 2024

Язык: Английский

---

Allethrin and tetramethrin molecular adsorption on novel phosphoaluminane nanosheet based on first-principles investigation

Chemical Physics Letters, Год журнала: 2024, Номер 855, С. 141563 - 141563

Опубликована: Авг. 23, 2024

Язык: Английский

---

Adsorption and sensing properties of Janus MoSTe materials for characteristic gases (CO, C2H2, C2H4, CH4) in power transformers: A DFT study

International Journal of Hydrogen Energy, Год журнала: 2025, Номер 102, С. 1253 - 1266

Опубликована: Янв. 15, 2025

Язык: Английский

---

First-Principles Investigation of Transition Metal (Co, Rh, and Ir)-Modified WS₂ Monolayer Membranes: Adsorption and Detection of SF₆ Decomposition Gases

ACS Applied Nano Materials, Год журнала: 2024, Номер 7(11), С. 13379 - 13391

Опубликована: Июнь 3, 2024

At high temperatures, the rapid and effective detection of SF6 decomposition gas is a major challenge. Therefore, online at temperatures for Gas Insulated Switchgear fault diagnosis necessary. In this work, first-principles calculations are used to examine adsorption sensing properties pristine WS2 transition metal Co, Rh, Ir-modified toward H2S, SO2, SOF2, SO2F2. Our study delved into energy mechanisms each system, exploring various aspects including energy, band gap, electron density, frontier orbital theory, conductivity, recovery time. The findings indicate that surface exhibits excellent capabilities decomposed gases. Co-WS2 has good performance SOF2 can achieve faster desorption these three gases (598 K). SO2F2 be desorbed rapidly (0.65 s) from Rh-WS2 room temperature, selectivity Interestingly, Ir-WS2 remains difficult desorb even H2S (−2.642 eV), SO2 (−2.260 (−1.945 (−2.841 eV) as scavenger four simulation experiments in aim investigate advantages detecting

Язык: Английский

---

Exploration on the application of copper oxide particles doped janus ZrSSe in detecting dissolved gases in oil-immersed transformers: A DFT study

Materials Today Chemistry, Год журнала: 2024, Номер 38, С. 102038 - 102038

Опубликована: Апрель 10, 2024

Язык: Английский

---

The influence of Sc, V, Cr, Co, Cu, Zn as ferromagnetic semiconductors implanted on B5N10-nanocarrier for enhancing of NO sensing: An environmental eco-friendly investigation

Computational and Theoretical Chemistry, Год журнала: 2024, Номер 1237, С. 114666 - 114666

Опубликована: Май 27, 2024

Язык: Английский

---

Adsorption properties of β-antimonene towards dioxane vapours – A first-principles study

Computational and Theoretical Chemistry, Год журнала: 2024, Номер 1239, С. 114778 - 114778

Опубликована: Июль 20, 2024

Язык: Английский

---