A DFT study of Mg9O9 nanoring for gas sensing and removal applications

Journal of Molecular Liquids, Год журнала: 2024, Номер 397, С. 124121 - 124121

Опубликована: Янв. 24, 2024

Язык: Английский

---

DFT-Based Insights into Ga₆N₆ Nanoring for Pollutant Gas Sensing: Adsorption Energetics and Electronic Modulations

Research Square (Research Square), Год журнала: 2025, Номер unknown

Опубликована: Фев. 5, 2025

Environmental pollution, a pressing global concern, is primarily caused by the release of harmful gases. These gases, such as carbon monoxide (CO), dioxide (CO₂), ammonia (NH₃)_, nitrogen oxides (NO, NO₂), and sulphur (SO₂), significantly contribute to climate change, environmental degradation, adverse health effects. To address this issue, development advanced materials, particularly nanomaterials with their large surface area active sites, crucial for detecting reducing these pollutants. The present study investigated interaction between toxic gas molecules Ga₆N₆ nanoring using density functional theory. results, adsorption energies are 2.09 eV, -1.75 -2.04 eV -1.01 revealed strong binding CO₂, NO, NO₂ SO₂ molecules, respectively, indicating promising potential sensing removing However, interactions CO and NH₃ were weaker, suggesting that may not be well-suited Based on recovery time analysis, Ga₆N₆ nanoring shows storing or SO₂ gas from specific environment. Due longer time, can effectively bind hold making it candidate remediation applications.

Язык: Английский

---

Revealing the adsorption nature of disulfiram on metal clusters (Au, Pt, Ag, Pd, Cu, and Ni): DFT analysis, SERS enhancement and sensor properties

Computational and Theoretical Chemistry, Год журнала: 2024, Номер 1235, С. 114543 - 114543

Опубликована: Март 8, 2024

Язык: Английский

---

The First-Principles investigation of sensing and removal applications of nitrobenzene using pristine and Sc decorated B9N9 nanoring

Journal of Molecular Liquids, Год журнала: 2024, Номер 409, С. 125389 - 125389

Опубликована: Июнь 29, 2024

Язык: Английский

---

Adsorption performance and fitting of thermal runaway gases in power batteries on CuO-doped SnS monolayer: A DFT study

Colloids and Surfaces A Physicochemical and Engineering Aspects, Год журнала: 2024, Номер 698, С. 134584 - 134584

Опубликована: Июнь 22, 2024

Язык: Английский

---

Strain-engineered 2D h-BC2N monolayer as a potential gas sensor with exceptional sensitivity and selectivity for NO2 gas detection

Materials Science in Semiconductor Processing, Год журнала: 2024, Номер 182, С. 108707 - 108707

Опубликована: Июль 19, 2024

Язык: Английский

---

Nanoring interactions with bio-relevant molecule: A quantum chemical approach to C18 and B9N9 systems

Journal of Molecular Graphics and Modelling, Год журнала: 2025, Номер 136, С. 108949 - 108949

Опубликована: Янв. 8, 2025

Язык: Английский

---

Examining the adsorption and sensing characteristics of cytosine (CTE) on Y9N9 (Y = Al, B, Ga) nanorings using solvent effects, DFT, AIM and SERS analyses

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, Год журнала: 2025, Номер unknown, С. 126148 - 126148

Опубликована: Март 1, 2025

Язык: Английский

---

Toxic Gas Whisperers: Sensing Dynamics of Pristine and Alloyed Cu Nanoclusters

Chemical Physics Impact, Год журнала: 2025, Номер unknown, С. 100883 - 100883

Опубликована: Апрель 1, 2025

Язык: Английский

---

A density functional theory study on the prediction of stable Be9O9 nanoring and its application as an atmospheric gas (CO, NO and NH3) sensor

Materials Science in Semiconductor Processing, Год журнала: 2025, Номер 196, С. 109672 - 109672

Опубликована: Май 16, 2025

Язык: Английский

---