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

Investigating Ru-modified γ-graphyne as a resistive and optical sensor for detecting SF6 decomposition gases at the atomic scale DOI

S. G. Wang,

Dongli Yu, Zhi-Gang Shao

и другие.

Physica B Condensed Matter, Год журнала: 2025, Номер unknown, С. 416938 - 416938

Опубликована: Янв. 1, 2025

Язык: Английский

Процитировано

2
Metal Dimers‐Doped h‐BN Structures as Novel Toxic Gases Sensors With Enhanced Sensitivity Properties: An ADFT Study DOI Creative Commons
H. Cruz‐Martínez, H. Rojas‐Chávez, Lidia Santiago-Silva

и другие.

Journal of Computational Chemistry, Год журнала: 2025, Номер 46(5)

Опубликована: Фев. 11, 2025

ABSTRACT Toxic gases monitoring and detection are fundamental to lessening public health problems. Therefore, in this work, explore emergent sensor materials, 3 d ‐metal dimers‐doped hexagonal boron nitride (h‐BN) structures were investigated employing auxiliary density functional theory (ADFT) as novel CO NO gas sensors. Firstly, the stabilities of Co 2 , Ni Cu dimers deposited on defective h‐BN determined. Then, sensitivities towards investigated. It was found that interaction energies these embedded higher than those pristine structure, which indicates exhibit good stability h‐BN. Moreover, work demonstrated adsorption computed literature for structure. Consequently, here considered can be candidates toxic detection.

Язык: Английский

Процитировано

0
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