DFT study of the adsorption properties and sensitivity of a B2N monolayer toward harmful gases DOI Creative Commons

Rezvan Rahimi,

Mohammad Solimannejad, Ashkan Horri

et al.

Scientific Reports, Journal Year: 2024, Volume and Issue: 14(1)

Published: Nov. 26, 2024

In this study, we investigate the adsorption of harmful gases - CO, NO, NO2, SO2, and O3 molecules on a B2N monolayer using periodic density functional theory. The energy values for CO/B2N, NO/B2N, NO2/B2N, SO2/B2N, O3/B2N complexes are determined to be -1.96, -1.39, -1.80, -0.70, − 2.36 eV, respectively. has ability adsorb gas molecules, even in humid air, displays favorable standard recovery time when exposed SO2 gas. Consequently, impact transmission characteristics been assessed through current-voltage analysis. These findings great importance as they serve demonstrate remarkable sensing capabilities efficiently detecting desorption is quite long, thereby indicating stability sheet these gases. current study offer valuable insights further research into potential utilization monolayers long-term monitoring purification applications, specifically relation four toxic gases: O3.

Language: Английский

Quantum description of polar and non-polar solvent influence on the properties of various anticancer drugs: A DFT study DOI
Mohamed Mahfoud,

Taqiyeddine Moumene,

El Habib Belarbi

et al.

Journal of Molecular Liquids, Journal Year: 2024, Volume and Issue: unknown, P. 126661 - 126661

Published: Dec. 1, 2024

Language: Английский

Citations

1
Assessing pristine and metal doped C2N monolayer as a nanocarriers for anticancer drug DOI

Mohamed J. Saadh,

Zainab Younus Abdullah,

Naseer Mihdi Mohammed

et al.

Physica B Condensed Matter, Journal Year: 2024, Volume and Issue: unknown, P. 416583 - 416583

Published: Sept. 1, 2024

Language: Английский

Citations

0
First principles design of two dimensional TiSSe Janus drug delivery system for nitrosourea DOI Creative Commons
Diwei Shi,

Zhengwei Yan,

Shiyu Du

et al.

RSC Advances, Journal Year: 2024, Volume and Issue: 14(43), P. 31433 - 31438

Published: Jan. 1, 2024

In this paper, we delved into the exploration of a novel drug delivery platform for nitrosourea, leveraging Janus-structured two-dimensional material, TiSSe, as carrier. Our approach was grounded in comprehensive application first-principles computational methods. By evaluating adsorption energies across spectrum potential configurations, demonstrated favorable attributes TiSSe carrier nitrosourea. in-depth examination electronic structure unveiled intriguing insights. The Janus nature imparts distinct profiles to nitrosourea molecules at sulfur (S) and selenium (Se) terminated surfaces. This disparity properties not only facilitates precise detection but also helps design more materials.

Language: Английский

Citations

0
Enhanced Performance of Al/Nb2O5/Pt/Nb2O5/Ag Microwave Resonators Designed as Bandstop Filters and Negative Capacitance Sources DOI Creative Commons

Amjad Salamah M. Aljaloud,

A. F. Qasrawi, Latifah Alfhaid

et al.

Materials Research, Journal Year: 2024, Volume and Issue: 27

Published: Jan. 1, 2024

Language: Английский

Citations

0
DFT study of the adsorption properties and sensitivity of a B2N monolayer toward harmful gases DOI Creative Commons

Rezvan Rahimi,

Mohammad Solimannejad, Ashkan Horri

et al.

Scientific Reports, Journal Year: 2024, Volume and Issue: 14(1)

Published: Nov. 26, 2024

In this study, we investigate the adsorption of harmful gases - CO, NO, NO2, SO2, and O3 molecules on a B2N monolayer using periodic density functional theory. The energy values for CO/B2N, NO/B2N, NO2/B2N, SO2/B2N, O3/B2N complexes are determined to be -1.96, -1.39, -1.80, -0.70, − 2.36 eV, respectively. has ability adsorb gas molecules, even in humid air, displays favorable standard recovery time when exposed SO2 gas. Consequently, impact transmission characteristics been assessed through current-voltage analysis. These findings great importance as they serve demonstrate remarkable sensing capabilities efficiently detecting desorption is quite long, thereby indicating stability sheet these gases. current study offer valuable insights further research into potential utilization monolayers long-term monitoring purification applications, specifically relation four toxic gases: O3.

Language: Английский

Citations

0