In Situ Ti-Embedded SiC as Chemiresistive Nanosensor for Safety Monitoring of CO, CO2, NO, NO2: Molecular Modelling by Conceptual Density Functional Theory

Mollaamin, F.; Monajjemi, M.

doi:10.1134/s1990793124010159

Cited by 13 publications

(3 citation statements)

References 66 publications

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“…This research has employed the penetration of the hybrid functional of three-parameter basis set of B3LYP (Becke, Lee, Yang, Parr)” within the conception of DFT upon theoretical computations (Becke, 1993; Lee et al , 1988; Kim and Jordan, 1994; Stephens et al , 1994; Cramer, 2004; Mollaamin and Monajjemi, 2023a, 2023b, 2023c, 2023d, 2023e, 2023f; Mollaamin and Monajjemi, 2023a, 2023b, 2023c, 2023d, 2023e, 2023f; Vosko et al , 1980). In our previous works, it has been accomplished application of DFT calculations through materials modelling (Mollaamin and Monajjemi, 2023a, 2023b, 2023c, 2023d, 2023e, 2023f; Mollaamin, 2014; Mollaamin and Monajjemi, 2023a, 2023b, 2023c, 2023d, 2023e, 2023f; Mollaamin and Monajjemi, 2024a, 2024b, 2024c; Mollaamin et al , 2023; Shahriari et al , 2023; Monajjemi et al , 2010b).…”

Section: Material Methods and Conditionsmentioning

confidence: 99%

“…The first three modes are intimately with adsorption and the double layer involves interaction of the adsorbates and the intermediate products. These compounds have been formed during the partial electrochemical reactions and interaction of the adsorbed intermediates with organic molecules which can either inhibit or enhance electrode reaction rate (Mollaamin and Monajjemi, 2024a, 2024b, 2024c; Bakhshi et al , 2011; Mollaamin and Monajjemi, 2024a, 2024b, 2024c; Mollaamin and Monajjemi, 2023a, 2023b, 2023c, 2023d, 2023e, 2023f).…”

Section: Introductionmentioning

confidence: 99%

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Boron nitride doped with transition metals for carbon monoxide detection: a promising nanosensor for air cleaning

Mollaamin,

Monajjemi

2024

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Purpose This study aims to investigate the potential of the decorated boron nitride nanocage (BNNc) with transition metals for capturing carbon monoxide (CO) as a toxic gas in the air. Design/methodology/approach BNNc was modeled in the presence of doping atoms of titanium (Ti), vanadium (V), chromium (Cr), cobalt (Co), copper (Cu) and zinc (Zn) which can increase the gas sensing ability of BNNc. In this research, the calculations have been accomplished by CAM–B3LYP–D3/EPR–3, LANL2DZ level of theory. The trapping of CO molecules by (Ti, V, Cr, Co, Cu, Zn)–BNNc has been successfully incorporated because of binding formation consisting of C → Ti, C → V, C → Cr, C → Co, C → Cu, C → Zn. Findings Nuclear quadrupole resonance data has indicated that Cu-doped or Co-doped on pristine BNNc has high fluctuations between Bader charge versus electric potential, which can be appropriate options with the highest tendency for electron accepting in the gas adsorption process. Furthermore, nuclear magnetic resonance spectroscopy has explored that the yield of electron accepting for doping atoms on the (Ti, V, Cr, Co, Cu, Zn)–BNNc in CO molecules adsorption can be ordered as follows: Cu > Co >> Cr > Zn ˜ V> Ti that exhibits the strength of the covalent bond between Ti, V, Cr, Co, Cu, Zn and CO. In fact, the adsorption of CO gas molecules can introduce spin polarization on the (Ti, V, Cr, Co, Cu, Zn)–BNNc which specifies that these surfaces may be used as magnetic-scavenging surface as a gas detector. Gibbs free energy based on IR spectroscopy for adsorption of CO molecules adsorption on the (Ti, V, Cr, Co, Cu, Zn)–BNNc have exhibited that for a given number of carbon donor sites in CO, the stabilities of complexes owing to doping atoms of Ti, V, Cr, Co, Cu, Zn can be considered as: CO →Cu–BNNc >> CO → Co–BNNc > CO → Cr–BNNc > CO → V–BNNc > CO → Zn–BNNc > CO → Ti–BNNc. Originality/value This study by using materials modeling approaches and decorating of nanomaterials with transition metals is supposed to introduce new efficient nanosensors in applications for selective sensing of carbon monoxide.

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Section: Material Methods and Conditionsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Boron nitride doped with transition metals for carbon monoxide detection: a promising nanosensor for air cleaning

Mollaamin,

Monajjemi

2024

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“…It has been exhibited that polarization functions in the employed basis set in the calculation always reflect magnificent prosperity in simulation and modeling in the drug design industry [ 40 , 41 , 42 , 43 , 44 , 45 , 46 , 47 ]. Frequency achievement is the finding of harmonic potential wells by analytic procedures that keep the activity of all atoms at the same time in the vibration time scale, conducting an inherent illustration of vibrations in molecules [ 48 , 49 , 50 , 51 , 52 ].…”

Section: Methodsmentioning

confidence: 99%

Structural and Functional Characterization of Medicinal Plants as Selective Antibodies towards Therapy of COVID-19 Symptoms

Mollaamin

2024

Antibodies

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Considering the COVID-19 pandemic, this research aims to investigate some herbs as probable therapies for this disease. Achillea millefolium (Yarrow), Alkanet, Rumex patientia (Patience dock), Dill, Tarragon, and sweet fennel, including some principal chemical compounds of achillin, alkannin, cuminaldehyde, dillapiole, estragole, and fenchone have been selected. The possible roles of these medicinal plants in COVID-19 treatment have been investigated through quantum sensing methods. The formation of hydrogen bonding between the principal substances selected in anti-COVID natural drugs and Tyr-Met-His (the database amino acids fragment), as the active area of the COVID protein, has been evaluated. The physical and chemical attributes of nuclear magnetic resonance, vibrational frequency, the highest occupied molecular orbital energy and the lowest unoccupied molecular orbital energy, partial charges, and spin density have been investigated using the DFT/TD-DFT method and 6-311+G (2d,p) basis set by the Gaussian 16 revision C.01 program toward the industry of drug design. This research has exhibited that there is relative agreement among the results that these medicinal plants could be efficient against COVID-19 symptoms.

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Experimental and density functional theory calculation study on the NO2 adsorption and reduction by KOH activated biochar

Hao,

Zhou,

Jiang

et al. 2025

Applied Surface Science

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In Situ Ti-Embedded SiC as Chemiresistive Nanosensor for Safety Monitoring of CO, CO2, NO, NO2: Molecular Modelling by Conceptual Density Functional Theory

Cited by 13 publications

References 66 publications

Boron nitride doped with transition metals for carbon monoxide detection: a promising nanosensor for air cleaning

Boron nitride doped with transition metals for carbon monoxide detection: a promising nanosensor for air cleaning

Structural and Functional Characterization of Medicinal Plants as Selective Antibodies towards Therapy of COVID-19 Symptoms

Experimental and density functional theory calculation study on the NO2 adsorption and reduction by KOH activated biochar

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