Ab-Initio Study of Run and Rhn (n = 1–3) Nanoclusters on Monolayer MoSSe for Sensing Industrial Toxic Gases DOI
Yang He, Haonan Xie,

Guozhi Lin

и другие.

ACS Applied Nano Materials, Год журнала: 2025, Номер unknown

Опубликована: Март 21, 2025

Язык: Английский

DFT study of sensing properties of defected and transition-metal doped V2CF2 towards CH4 DOI
Yajing Wang, Qingxiao Zhou, Jie Hou

и другие.

Vacuum, Год журнала: 2023, Номер 220, С. 112842 - 112842

Опубликована: Ноя. 28, 2023

Язык: Английский

Процитировано

12
First-principles investigations of As-doped tetragonal boron nitride nanosheet for toxic gas sensing application DOI Creative Commons
Kamal Hossain, Mohammad Tanvir Ahmed,

Rabeya Akter Rabu

и другие.

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

Процитировано

5
Atomic regulation to improve the sensing-performance of CoPc and NiPc monolayer toward chloromethane molecule: Insights from DFT calculations DOI
Zhifeng Nie,

Rou Xue,

He Xing

и другие.

Surfaces and Interfaces, Год журнала: 2023, Номер 43, С. 103542 - 103542

Опубликована: Окт. 25, 2023

Язык: Английский

Процитировано

11
A DFT study on boron carbon nitride and in-plane graphene-boron nitride nanosheets for O3 and F2 gas sensing DOI

Mahabub Hasan Rocky,

Mim Khatun, Abdullah Al Roman

и другие.

Computational and Theoretical Chemistry, Год журнала: 2024, Номер 1237, С. 114639 - 114639

Опубликована: Май 9, 2024

Язык: Английский

Процитировано

4
Density functional theory study of the adsorption and dissociation of OF2 and O3 gases on the surface of pristine and Al, Ti and Cr doped graphene DOI Creative Commons
Abu Talha,

Fatin Hasnat Shihab,

Mohammad Tanvir Ahmed

и другие.

AIP Advances, Год журнала: 2024, Номер 14(7)

Опубликована: Июль 1, 2024

In this research, we studied pristine (PGs) and Al, Ti, Cr-doped graphene (DGs) via density functional theory calculations for adsorption of OF2 O3 gas. Changes in the structural, electronic, optical properties due to Cr-doping as well gas have been studied. After doping with Cr atoms, cohesive energies were −8.787, −8.754, −8.768 eV, respectively, where negative values indicate structural stability doped sheets. The adsorbed on complexes PGs, Ti-DGs, Cr-DGs, Al-DGs showed strong adsorbate–adsorbent interaction −0.468, −16.369, −11.096, −9.158 eV energies, respectively. Similarly, gas, those sheets are −0.444, −10.575, −10.870, −6.711 From analysis, found that maximum reflectivity gas-adsorbed Ti-DGs Cr-DGs is UV region, whereas highest visible range. Our studies reveal all these DGs good candidates dissociation gases.

Язык: Английский

Процитировано

4
Ab initio study of Ti-doped C3N nanosheet as COCl2, O3, and HCN gas sensor DOI

Rahima Khatun,

Mahabub Hasan Rocky,

Debashis Roy

и другие.

Computational and Theoretical Chemistry, Год журнала: 2024, Номер 1239, С. 114769 - 114769

Опубликована: Июль 14, 2024

Язык: Английский

Процитировано

4
A first-principles investigation of structural, thermodynamic, electronic, and optical properties of doped 2D ZrNI monolayer DOI
Abdullah Al Roman, Hind Adawi,

A.A.E.L. Barbary

и другие.

Materials Chemistry and Physics, Год журнала: 2024, Номер 319, С. 129268 - 129268

Опубликована: Апрель 5, 2024

Язык: Английский

Процитировано

3
The effect of double-doped (B, N) on graphene’s N2O4 gas adsorption performance: an ab initio study DOI

Fatin Hasnat Shihab,

Abu Talha, Mohammad Tanvir Ahmed

и другие.

Adsorption, Год журнала: 2024, Номер 31(1)

Опубликована: Дек. 16, 2024

Язык: Английский

Процитировано

3
Exploring RbSnCl3 and RbPbCl3 perovskites for solar cell applications using a first-principles approach: Multiobjective optimization beyond conventional methods DOI

Ibtihal M. Alsalamah,

Faizani Mohd-Noor,

A. Shaari

и другие.

Computational Condensed Matter, Год журнала: 2025, Номер unknown, С. e01002 - e01002

Опубликована: Янв. 1, 2025

Язык: Английский

Процитировано

0
The properties of fluorine-doped graphene-based intermediate band solar cell materials DOI Creative Commons
Lingyun Sun

Results in Physics, Год журнала: 2025, Номер unknown, С. 108133 - 108133

Опубликована: Янв. 1, 2025

Язык: Английский

Процитировано

0