Advances in Selective Detection of Cadaverine by Electronic, Optical, and Work Function Sensors Based on Cu-Modified B12N12 and Al12N12 Nanocages: A Density Functional Theory (DFT) Study DOI Creative Commons
Natanael de Sousa Sousa, R.F. Silva, Jaldyr de Jesus Gomes Varela Júnior

et al.

Langmuir, Journal Year: 2024, Volume and Issue: 40(44), P. 23310 - 23323

Published: Oct. 22, 2024

This work explores Cu-modified B12N12 and Al12N12 nanocages for cadaverine diamine (Cad) detection using advanced density functional theory (DFT) calculations. The study found that Cu modification altered the geometry of nanocages, increased dipole moment, reduced energy gap, enhanced reactivity. While pristine were not sensitive to Cad, modified Cu(b64)B12N12 Cu(b66)Al12N12 showed significantly higher electronic sensitivity (Δgap = 39.8% 35.6%, respectively), surpassing literature data. However, molecular dynamics (MD) revealed nanocage is stable in long term, since changes configuration Cu(b64)Al12N12, which less has an even longer recovery time Cad sensing. Adsorption analysis (Eads) a strong interaction Cad/nanocages, while charge suggested act as Lewis acids, accepting electrons from Cad. UV–vis spectra confirmed responds optically presence Furthermore, greater compared NO, H2, H2S, CO, COCl2, N2O, N2 gases, or H2O, showing high selectivity against interfering gases water, standing out promising material environmental applications electronic, optical function sensors detection, humid environments.

Language: Английский

Pristine and Ni-doped In2O3 pyramids response to NO2 gas: a transition state theory study DOI
Mudar Ahmed Abdulsattar

Deleted Journal, Journal Year: 2025, Volume and Issue: 246(1)

Published: March 24, 2025

Language: Английский

Citations

0
Acetic acid-benzaldehyde solutions: FTIR studies, DFT, isosurface, NBO and QTAIM analyses DOI

P. Mounica,

Ramasamy Shanmugam, Srinivasan Latha

et al.

Chemical Physics, Journal Year: 2024, Volume and Issue: 588, P. 112475 - 112475

Published: Oct. 2, 2024

Language: Английский

Citations

3
Theoretical Study of a Transition Metal-Modified B12N12 Nanocage for COCl2 Detection: Advances toward High-Sensitivity Materials for Phosgene Sensing DOI Creative Commons
Natanael de Sousa Sousa, Jaldyr de Jesus Gomes Varela Júnior

Langmuir, Journal Year: 2025, Volume and Issue: unknown

Published: March 4, 2025

Phosgene gas (COCl2) is highly toxic and poses severe risks to human health the environment. Its release can contaminate soil water, disrupt ecosystems, contribute air pollution. This study employs density functional theory time-dependent calculations explore potential of pure B12N12 nanocages modified with transition metals for phosgene detection. First-row (TM = Sc-Zn) were incorporated into via five configurations: doped (TMB11N12 B12N11TM), decorated (TM@b64 TM@b66), encapsulated (TM@B12N12). Geometric, electronic, optical properties, charges, adsorption energies analyzed understand sensing properties. The results showed that weakly adsorbs on isolated but preferentially binds oxygen TM or boron atoms nanocages, undergoing dissociation in some interactions, such as B12N11Sc B12N11Ti, suggesting distinct mechanisms. modifications reduced HOMO-LUMO gap, enhancing conductivity reactivity. Quantum descriptors identified Mn@b64 a bond between four- six-membered rings) most stable series, standing out its high electronic sensitivity phosgene, moderate energy (Eads -0.48 eV), short recovery time (1.29 μs), which be improved an increase temperature. configuration B12N11Mn exhibited stronger work function response (ΔΦ 65%) than (25%). also demonstrated activity COCl2 detection UV-vis spectra selectivity against gases like H2, CH4, CO2, NH3, H2S water. Molecular dynamics (MD) confirmed stability system before after adsorption. Compared other systems literature, exhibits better selectivity, even under humidity extreme temperatures. These highlight developing high-performance, selective, cyclic sensors.

Language: Английский

Citations

0
Advances in Selective Detection of Cadaverine by Electronic, Optical, and Work Function Sensors Based on Cu-Modified B12N12 and Al12N12 Nanocages: A Density Functional Theory (DFT) Study DOI Creative Commons
Natanael de Sousa Sousa, R.F. Silva, Jaldyr de Jesus Gomes Varela Júnior

et al.

Langmuir, Journal Year: 2024, Volume and Issue: 40(44), P. 23310 - 23323

Published: Oct. 22, 2024

This work explores Cu-modified B12N12 and Al12N12 nanocages for cadaverine diamine (Cad) detection using advanced density functional theory (DFT) calculations. The study found that Cu modification altered the geometry of nanocages, increased dipole moment, reduced energy gap, enhanced reactivity. While pristine were not sensitive to Cad, modified Cu(b64)B12N12 Cu(b66)Al12N12 showed significantly higher electronic sensitivity (Δgap = 39.8% 35.6%, respectively), surpassing literature data. However, molecular dynamics (MD) revealed nanocage is stable in long term, since changes configuration Cu(b64)Al12N12, which less has an even longer recovery time Cad sensing. Adsorption analysis (Eads) a strong interaction Cad/nanocages, while charge suggested act as Lewis acids, accepting electrons from Cad. UV–vis spectra confirmed responds optically presence Furthermore, greater compared NO, H2, H2S, CO, COCl2, N2O, N2 gases, or H2O, showing high selectivity against interfering gases water, standing out promising material environmental applications electronic, optical function sensors detection, humid environments.

Language: Английский

Citations

1