Enhanced Sensitivity in Bromochlorodifluoromethane Detection: A Comparative Study of B12N12 and B12P12 Nanocages DOI Creative Commons

Ayesha Abrar,

Qazi Muhammad Ahmed,

Farrah Arshad

et al.

Research Square (Research Square), Journal Year: 2024, Volume and Issue: unknown

Published: Oct. 16, 2024

Abstract This Density Functional Theory (DFT) study, utilizing the B3LYP-D3 functional with a 6-311 + G (d, p) basis set, explores efficacy of B12N12 and B12P12 nanocages for detecting Bromochlorodifluoromethane (BCF), potent greenhouse gas ozone-depleting substance. Our investigations reveal that both show notable affinity BCF. Specifically, nanocage demonstrates stronger interaction BCF, evidenced by an energy − 23.89 kJ mol− 1 compared to 19.16 BCF@B12N12. The energy, along charge transfer non-covalent (NCI) analyses, confirms physisorption nature BCF adsorption on nanocages. UV/Vis spectroscopy predicts significant bathochromic shifts upon adsorption, indicating potential optical sensing. Moreover, significantly reduces HOMO-LUMO gap 43.9% BCF@B12P12 22.3% BCF@B12N12, thereby enhancing conductivity. increased conductivity can be converted electrical signal, correlates presence in environment, affirming these as effective detectors.

Language: Английский

Adsorption of gases on B12N12 and Al12N12 nanocages DOI Creative Commons
Remya Geetha Sadasivan Nair, Arun Kumar Narayanan Nair, Shuyu Sun

et al.

New Journal of Chemistry, Journal Year: 2024, Volume and Issue: 48(18), P. 8093 - 8105

Published: Jan. 1, 2024

Density functional theory (DFT) was used to study the adsorption of twenty-four different gases on B 12 N and Al nanocages.

Language: Английский

Citations

11
Computational evaluation of Ni@B12N12 and Ti@B12N12 endohedral clusters as carriers for melphalan and sulforaphane anticancer drugs DOI
Eda Sönmez Gürer, Savaş Kaya, Konstantin P. Katin

et al.

Journal of Molecular Liquids, Journal Year: 2025, Volume and Issue: unknown, P. 127457 - 127457

Published: March 1, 2025

Language: Английский

Citations

1
Density functional theory study of doped coronene and circumcoronene as anode materials in lithium-ion batteries DOI Creative Commons
Remya Geetha Sadasivan Nair, Arun Kumar Narayanan Nair, Shuyu Sun

et al.

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

Published: July 2, 2024

Abstract Density functional theory calculations are carried out to investigate the adsorption properties of Li + and on twenty-four adsorbents obtained by replacement C atoms coronene (C 24 H 12 ) circumcoronene 54 18 Si/N/BN/AlN units. The molecular electrostatic potential (MESP) analysis show that such replacements lead an increase electron-rich environments in molecules. is relatively strongly adsorbed all adsorbents. energy (E ads-1 range − 42.47 (B N 66.26 kcal/mol (m-C 22 BN). Our results indicate a stronger interaction between nanoflakes as deepest MESP minimum becomes more negative. A pushes electron density toward . weakly when compared ads-2 3.07 27 47.79 53 Si). Assuming be anode for lithium-ion batteries, cell voltage ( V predicted high (> 1.54 V) , Si B E data only small variation therefore, has strong effect changes

Language: Английский

Citations

4
DFT study of TM (Sc – Zn) modified B12N12 nanocage as sensor for N2O gas selective detection DOI
Natanael de Sousa Sousa,

Wellington Da Conceição Lobato Do Nascimento,

Adilson Luís Pereira Silva

et al.

Sensors and Actuators A Physical, Journal Year: 2024, Volume and Issue: 378, P. 115841 - 115841

Published: Aug. 30, 2024

Language: Английский

Citations

4
Adsorption of drugs on B12N12 and Al12N12 nanocages DOI Creative Commons
Remya Geetha Sadasivan Nair, Arun Kumar Narayanan Nair, Shuyu Sun

et al.

RSC Advances, Journal Year: 2024, Volume and Issue: 14(43), P. 31756 - 31767

Published: Jan. 1, 2024

The adsorption behavior of twelve drug molecules (5-fluorouracil, nitrosourea, pyrazinamide, sulfanilamide, ethionamide, 6-thioguanine, ciclopirox, 6-mercaptopurine, isoniazid, metformin, 4-aminopyridine, and cathinone) on B

Language: Английский

Citations

4
Li-Doped C20 nanocage and its derivatives for gas sensing application: A Density Functional Theory study DOI Creative Commons

Poonam Parkar,

Mohsen Doust Mohammadi, Ajay Chaudhari

et al.

Talanta Open, Journal Year: 2025, Volume and Issue: unknown, P. 100408 - 100408

Published: Jan. 1, 2025

Language: Английский

Citations

0
Adsorption of organic pollutants on B12N12 and Al12N12 nanocages DOI
Remya Geetha Sadasivan Nair, Arun Kumar Narayanan Nair, Shuyu Sun

et al.

Computational and Theoretical Chemistry, Journal Year: 2025, Volume and Issue: unknown, P. 115187 - 115187

Published: March 1, 2025

Language: Английский

Citations

0
Adsorption and gas sensing performances of pristine and Ni-decorated fullerene/inorganic fullerene-like nanocages X12Y12 (X = Al, B and Y = N, P) nanocages toward CO and NO gases: DFT investigations DOI
Azizah A. Algreiby,

Safaa Abdel Aal Abdelrazik

Structural Chemistry, Journal Year: 2025, Volume and Issue: unknown

Published: March 13, 2025

Language: Английский

Citations

0
Enhanced sensitivity in bromochlorodifluoromethane detection: a comparative study of B12N12 and B12P12 nanocages DOI

Ayesha Abrar,

Qazi Muhammad Ahmed,

Farrah Arshad

et al.

Adsorption, Journal Year: 2025, Volume and Issue: 31(4)

Published: March 27, 2025

Language: Английский

Citations

0
Transition metal doped graphdiyne like BN monolayer a promising 2D material for reusable SO2 gas with a high selectively DOI

Maher Ali Rusho,

Abdulrahman Qais Khaleel,

Prakash Kanjariya

et al.

Inorganic Chemistry Communications, Journal Year: 2025, Volume and Issue: unknown, P. 114554 - 114554

Published: April 1, 2025

Language: Английский

Citations

0