The influence of carbon content to the band gap of ABC stacked trilayer hybridized graphene and hexagonal boron nitride DOI Creative Commons
Lingyun Sun

Carbon Trends, Год журнала: 2024, Номер 17, С. 100413 - 100413

Опубликована: Окт. 10, 2024

Язык: Английский

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
B4C4 Nanocluster Ring for Toxic Heavy Metal Ion Adsorption from Wastewater: A DFT Study DOI

Fatin Hasnat Shihab,

Maliha Hossain Mou,

Debashis Roy

и другие.

Journal of Physics and Chemistry of Solids, Год журнала: 2025, Номер unknown, С. 112896 - 112896

Опубликована: Июнь 1, 2025

Язык: Английский

Процитировано

0
Enhancing biphenylene sensitivity for BF3 detection via nitrogen Doping: A DFT study DOI
Mohamed J. Saadh,

Pawan Sharma,

Abhishek Kumar

и другие.

Computational and Theoretical Chemistry, Год журнала: 2024, Номер unknown, С. 114865 - 114865

Опубликована: Сен. 1, 2024

Язык: Английский

Процитировано

3
To Examine the Adsorption Behavior and Dissociation of Hydrogen Selenide (H2Se) Gas on Pristine and Transition‐Metal (Fe, Mn)‐Doped Boron Nitride Nanosheets: A DFT Study DOI
Abu Talha,

P. Fazul Rahman,

Anika Tasnim

и другие.

ChemistrySelect, Год журнала: 2024, Номер 9(43)

Опубликована: Ноя. 1, 2024

Abstract In this study, the adsorption and dissociation of H 2 Segas on pristine transition metal (TM) atoms doped nanosheets have been investigated theoretically using density functional theory (DFT) calculations. To understand mechanics, we examined energy, charge transfer between adsorbent adsorbate, band structure, states (DoS), as well optical properties. The structural stability TM (Fe, Mn)‐ BN verified by finding cohesive energy. energies Se BN, Fe–BN, Mn–BN sheets are −0.012, −7.627, −10.001 eV, respectively; that is, gas get dissociated when interacted with Fe–BN nanosheets. relaxed geometrical structures complexes electron difference (EDD) map analysis displayed makes bond TM‐doped nanosheets, dissociated. Furthermore, viewed properties pure, gas‐adsorbed complex structure to demonstrate behavior. Therefore, our obtained results demonstrated Fe‐ Mn‐doped good candidates for gas.

Язык: Английский

Процитировано

2
The influence of carbon content to the band gap of ABC stacked trilayer hybridized graphene and hexagonal boron nitride DOI Creative Commons
Lingyun Sun

Carbon Trends, Год журнала: 2024, Номер 17, С. 100413 - 100413

Опубликована: Окт. 10, 2024

Язык: Английский

Процитировано

1