Carbenes trapping on Aluminum-Magnesium surface implanted with Silicon, Germanium, Tin: Promising of semiconductors by molecular modeling approach DOI Open Access
Fatemeh Mollaamin, Majid Monajjemi

Applied Chemical Engineering, Journal Year: 2023, Volume and Issue: 7(1)

Published: Dec. 14, 2023

Al-Mg surface doped silicon, germanium and tin is theoretically studied using first-principles density functional theory (DFT) at the CAM-B3LYP/EPR-III, LANL2DZ,6-31+G(d,p) level of to explore chemical adsorption corrosion inhibition organic carbenes through coating process. The fluctuation NQR estimated inhibiting role pyridine its derivatives (picoline, 3-picoline,4-picoline,2,4-lutidine) for (Si, Ge, Sn)-doped alloy nanosheet due concerning nitrogen in benzene ring related heterocyclic compounds becoming close monolayer nanosurface Al-Mg-X (X = Si, Sn) nanoalloys. NMR spectroscopy remarks that has maximum band wavelengths approximately between 10 ppm–2000 ppm accompanying sharpest peaks inhibitors → which are ppm–100 ppm. IR exhibited with frequency intra-atomic interaction leads us most influence vicinage atoms generated inter-atomic interaction. spectrum complexes [inhibitor Sn)] observed range 500 cm−1–3500 cm−1. This work exhibits proper monitoring mechanism by Langmuir can illustrate aluminum nanoalloys an investigation their structural thermodynamic properties. investigates characteristics, structure, projected state (PDOS) nanoalloy Sn elements increasing molecules coatings article be helpful a applications uses study energy storage air pollution or water contamination. Many different approaches such as coatings, alloying doping adopted protect surface.

Language: Английский

Theoretical screening into urea-based receptor as a promising toxic gas sensor upon SO2, NH3 and H2S DOI Creative Commons

G.S. Gopika Krishnan,

K. Muraleedharan

Chemical Physics Impact, Journal Year: 2023, Volume and Issue: 8, P. 100436 - 100436

Published: Dec. 15, 2023

The adsorption of toxic gases such as NH3, SO2, H2S, on 1,3 bis (4-nitrophenyl) urea (BNPU) was investigated via the M062X/6-311++ g (d, p) level theory to evaluate utility BNPU-based gas sensors. For each molecule, most stable configuration determined and energies were calculated. trend stability complexes is observed as, SO2@BNPU≈NH3@BNPU>H2S@BNPU. Further, electronic properties orbital analysis, natural bond density states understand mechanism sensing. HOMO-LUMO gap lowered upon with these gases. QTAIM analysis carried out sketch nature hydrogen bond. An external electric field (EF) intensity -0.15 V/Å up +0.15 used further improve gas-sensing BNPU. Furthermore, presence EF has a significant effect dipole moment energy gap.

Language: Английский

Citations

2
Density functional theory study of adsorption and dissociation of CH2Cl2 on the surfaces of transition metal (Fe, Co, Ni, and Cu)-doped carbon nanotubes DOI Creative Commons
Jiancheng Yang, Mingkai Zhang, Yiqing Zhang

et al.

Chemical Physics Impact, Journal Year: 2023, Volume and Issue: 8, P. 100437 - 100437

Published: Dec. 15, 2023

A DFT study was carried out on the adsorption capacity and dissociation mechanism of dichloromethane by intrinsic carbon nanotubes Fe, Co, Ni Cu adsorption-modified nanotube systems. The calculated results indicated dopant transition metal can effectively enhance electronic properties nanotubes. for CH2Cl2 is also enhanced, dissociations four metal-decorated are exothermic. Especially in case Fe modification (adsorption energy reaches -1.91 eV), which much higher than (-0.38 reactive barrier process as low 0.493 eV. Meanwhile, occur spontaneously at room temperature, contributes to systems, providing theoretical support subsequent governance CH2Cl2.

Language: Английский

Citations

1
Utilizing Armchair and Zigzag Nanoribbons for Improved Detection of So2 Toxicity with Graphene Biosensor DOI
Marzieh Ramezani Farani,

Mohammadreza Esmaeilidehkordi,

Iraj Alipourfard

et al.

Published: Jan. 1, 2024

Graphene nanoribbons, particularly armchair graphene nanoribbons (AGNR), are effective biosensors for detecting sulfur dioxide (SO2) due to their unique structural and electronic properties. This study uses density functional theory (DFT) assess the sensitivity of both pure chromium (Cr)-doped five-membered zigzag (5-ZGNR) Cr-doped AGNR SO2. Key findings indicate that SO2 significantly alters properties AGNR, with band structure showing a marked increase in adsorption energy from 0.07 eV 0.55 suggesting strong chemisorption. The Fermi surface analysis reveals doping Cr causes separation levels, resulting forbidden band. substantial change upon exposure makes highly sensitive detection. Moreover, orientation exhibits better peak-to-valley ratio compared orientation, highlighting its superior adsorption.

Language: Английский

Citations

0
Utilizing Armchair and Zigzag Nanoribbons for Improved Detection of SO2 Toxicity with Graphene Biosensor DOI
Marzieh Ramezani Farani,

Mohammadreza Esmaeilidehkordi,

Iraj Alipourfard

et al.

Physica B Condensed Matter, Journal Year: 2024, Volume and Issue: unknown, P. 416599 - 416599

Published: Oct. 1, 2024

Language: Английский

Citations

0
Synergistic integration of plasmonic and perovskite nanosurfaces to create a multi-gas sensor for environmental monitoring DOI Creative Commons
Desta Regassa Golja, Megersa Olumana Dinka, Alemayehu Getahun Kumela

et al.

RSC Advances, Journal Year: 2024, Volume and Issue: 14(53), P. 39588 - 39596

Published: Jan. 1, 2024

A (TiO 2 /ZrO ) N /2 /CsAgBr 3 /(TiO -based one dimensional photonic crystal gas sensor is proposed for detecting key environmental pollutants, specifically ammonia, methane, carbon disulfide and chloroform.

Language: Английский

Citations

0
The impact of lead on structural, electronic, and vibrational properties of pristine C36 and its boron, nitrogen-dopant C36 on pentagonal and hexagonal rings DOI Creative Commons
Shaida Anwer Kakil, Hewa Y. Abdullah, Tahseen G. Abdullah

et al.

Chemical Physics Impact, Journal Year: 2023, Volume and Issue: 7, P. 100360 - 100360

Published: Nov. 3, 2023

In this work, lead's impacts on the structural, electronic, and vibrational characteristics of pure C36 doped with boron nitrogen pentagonal hexagonal rings are calculated using DFT method. We provide an in-depth examination these how lead affects them. The adsorption energy, highest occupied molecular orbital (HOMO), lowest unoccupied (LUMO), electrostatic potentials at isosurface (EPI) have been studied in detail. Assess ring dependence energy for pristine B N impurities substitutional site. Pb is endothermic; however, it exothermic NB-doped but has different values rings. results demonstrate that doping significantly increased atom's when dopants sites. addition, bond lengths surrounding impurity atoms placed C36, BN-doped ring, investigated. potential described. Mulliken charge transfer analysis demonstrates interaction between fullerene (Pb) a substantial effect process reactivity system towards lead. However, quantity transmitted depends impurity's location These findings aid atomistic understanding single atom surface various Our not only shed light complex interplay also offer valuable insights into applications materials engineering environmental remediation.

Language: Английский

Citations

0
Carbenes trapping on Aluminum-Magnesium surface implanted with Silicon, Germanium, Tin: Promising of semiconductors by molecular modeling approach DOI Open Access
Fatemeh Mollaamin, Majid Monajjemi

Applied Chemical Engineering, Journal Year: 2023, Volume and Issue: 7(1)

Published: Dec. 14, 2023

Al-Mg surface doped silicon, germanium and tin is theoretically studied using first-principles density functional theory (DFT) at the CAM-B3LYP/EPR-III, LANL2DZ,6-31+G(d,p) level of to explore chemical adsorption corrosion inhibition organic carbenes through coating process. The fluctuation NQR estimated inhibiting role pyridine its derivatives (picoline, 3-picoline,4-picoline,2,4-lutidine) for (Si, Ge, Sn)-doped alloy nanosheet due concerning nitrogen in benzene ring related heterocyclic compounds becoming close monolayer nanosurface Al-Mg-X (X = Si, Sn) nanoalloys. NMR spectroscopy remarks that has maximum band wavelengths approximately between 10 ppm–2000 ppm accompanying sharpest peaks inhibitors → which are ppm–100 ppm. IR exhibited with frequency intra-atomic interaction leads us most influence vicinage atoms generated inter-atomic interaction. spectrum complexes [inhibitor Sn)] observed range 500 cm−1–3500 cm−1. This work exhibits proper monitoring mechanism by Langmuir can illustrate aluminum nanoalloys an investigation their structural thermodynamic properties. investigates characteristics, structure, projected state (PDOS) nanoalloy Sn elements increasing molecules coatings article be helpful a applications uses study energy storage air pollution or water contamination. Many different approaches such as coatings, alloying doping adopted protect surface.

Language: Английский

Citations

0