First-principles study of terpyrrole as a potential hydrogen cyanide sensor: DFT calculations

Rad, Ali Shokuhi; Zardoost, Mohammad Reza; Abedini, Ehsan

doi:10.1007/s00894-015-2814-y

Cited by 47 publications

(10 citation statements)

References 27 publications

(30 reference statements)

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“…As an example, we studied, by theory, the modification of graphene by decoration of platinum atom in its structure . We used this modified graphene as adsorbent for NO and N 2 O…”

Section: Introductionmentioning

confidence: 99%

“…Recently, numerous theoretical reports have focused on different nanostructures to improve their geometries, electronic properties, or sensing capacity toward different analytes . Among them, nonmetal, semimetal, and metal included nanostructures have been used principally as adsorbent/sensor. As an example, we studied, by theory, the modification of graphene by decoration of platinum atom in its structure .…”

Section: Introductionmentioning

confidence: 99%

“…Among them, nonmetal, semimetal, and metal included nanostructures have been used principally as adsorbent/sensor. As an example, we studied, by theory, the modification of graphene by decoration of platinum atom in its structure . We used this modified graphene as adsorbent for NO and N 2 O…”

Section: Introductionmentioning

confidence: 99%

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Study on the surface interaction of Furan with X₁₂Y₁₂ (X = B, Al, and Y = N, P) semiconductors: DFT calculations

Rad

2016

Heteroatom Chemistry

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Chemisorption of Furan on the surfaces of four different semiconductors (Al12N12, Al12P12, B12N12, and B12P12) has been investigated, and the results have been compared using density functional theory in terms of energetic, geometric, and electronic property. Two functionals, dispersion corrected (wB97XD) and non‐corrected (B3LYP), have been used for calculation of binding energy. The results show that chemisorption of Furan on these semiconductors is in the order of Al12N12 (−98.4 kJ mol−1) > Al12P12 (−77.5 kJ mol−1) > B12N12 (−46.6 kJ mol−1) > B12P12 (−18.3 kJ mol−1), while the order of change in the HOMO–LUMO gap of semiconductors upon adsorption of Furan is found as B12N12 > B12P12 > Al12P12 > Al12N12, which implies to the higher changes in the electronic structure of B‐containing clusters (B12N12 and B12P12) compared to Al‐containing clusters (Al12N12 and Al12P12). The NBO charge analyses reveal maximum and minimum charge transfer upon adsorption of Furan on B12N12 and B12P12, respectively. Based on the results, it was found that Al12N12 and B12N12 as the most appropriate adsorbent and the most sensitive sensor for Furan, respectively.

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“…As an example, we studied, by theory, the modification of graphene by decoration of platinum atom in its structure . We used this modified graphene as adsorbent for NO and N 2 O…”

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Study on the surface interaction of Furan with X₁₂Y₁₂ (X = B, Al, and Y = N, P) semiconductors: DFT calculations

Rad

2016

Heteroatom Chemistry

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“…SDD basis set has also employed to compare the results which is applicable for the system containing the element H(1) to Hg (80) [49]. The B3LYP is one of the reliable and routinely implemented level of theory in various investigation of different nanoclusters [50][51][52]. Initially all the clusters of pristine B 6 , B 7 and B 8 were fully optimized and then Zn atom was absorbed in pyramidal and bi-pyramidal fashion in these clusters.…”

Section: Computational Detailsmentioning

confidence: 99%

DFT Study on the Structural, Opto-electronic Properties

Nishat

Hossain

et al. 2020

Preprint

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For the past decades, experiment like photoelectron spectroscopy and computational studies have demonstrated that highly coordinated transition metal centered boron nanoclusters favor planar or quasi-planar type structures, which could be potential building blocks for designing better nanostructure with tailored properties. In this paper, we have studied geometrical structures, electronic, optical and magnetic properties of the gas-phase Zn centered small boron clusters (n = 6-8) by employing density functional theory (DFT) and time dependent (TD) DFT calculations with B3LYP hybrid exchange-correlation functional. Two global minimum structures containing pyramidal and bi-pyramidal shaped ZnBm and Zn 2 Bm clusters shows symmetrical cyclic motif. The adsorption energy, ionization potential and molecular orbital analysis revealed that Zn is chemically adsorbed on the boron clusters occupying the hollow site and inverse sandwich bi-pyramidal (Zn 2 Bm) clusters are relatively more stable compared to singly doped boron nanoclusters. Vibrational modes are calculated to validate the true minima nature of the optimize structures which possesses no imaginary frequencies. All the pyramidal and bi-pyramidal clusters are optically active and show blue shifts in our calculated absorption spectra. The DFT computations indicate spin polarization in the pristine B7 cluster which induces strong ferromagnetism in pristine and adsorbed B7 clusters.

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“…In addition, it was necessary to investigate the adsorption mechanism of the metronidazole on the PPy. The density functional theory (DFT) was recently used to identify the adsorption mechanism of contaminants on the conducting polymers in aqueous and gas phases [25,[29][30][31]. In this way, we examined the geometrical and electronic structures of PPy before and after adsorption of metronidazole using DFT to understand the mechanism involved in the adsorption process.…”

Section: Introductionmentioning

confidence: 99%

Experimental and DFT studies of the removal of pharmaceutical metronidazole from water using polypyrrole

et al. 2019

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The polypyrrole (PPy) was used as an adsorbent material for efficient removal of pharmaceutical metronidazole from aqueous solutions. The physiochemical parameters influencing the adsorption process such as adsorbent dose, temperature, pH, initial concentration and contact time were systematically investigated. The optimum adsorption efficiency is achieved at pH 6.17 after 120 min of contact time. In addition, the Langmuir isotherm and pseudo-second-order models were found to explain the metronidazole adsorption process on the PPy. The thermodynamic parameters indicate that the adsorption of metronidazole on the PPy is a spontaneous and exothermic process. The quantum calculations using density functional theory (DFT) was used to confirm the adsorption mechanism of metronidazole on the PPy. The obtained results of the interaction energy indicate that the adsorption was a physical process. The metronidazole was adsorbed by its oxygen atoms on the amine groups of PPy. Finally, the PPy polymer can be used as an efficient adsorbent for removal of pharmaceutical pollutants from wastewater.

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First-principles study of terpyrrole as a potential hydrogen cyanide sensor: DFT calculations

Cited by 47 publications

References 27 publications

Study on the surface interaction of Furan with X₁₂Y₁₂ (X = B, Al, and Y = N, P) semiconductors: DFT calculations

Study on the surface interaction of Furan with X₁₂Y₁₂ (X = B, Al, and Y = N, P) semiconductors: DFT calculations

DFT Study on the Structural, Opto-electronic Properties

Experimental and DFT studies of the removal of pharmaceutical metronidazole from water using polypyrrole

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First-principles study of terpyrrole as a potential hydrogen cyanide sensor: DFT calculations

Cited by 47 publications

References 27 publications

Study on the surface interaction of Furan with X12Y12 (X = B, Al, and Y = N, P) semiconductors: DFT calculations

Study on the surface interaction of Furan with X12Y12 (X = B, Al, and Y = N, P) semiconductors: DFT calculations

DFT Study on the Structural, Opto-electronic Properties

Experimental and DFT studies of the removal of pharmaceutical metronidazole from water using polypyrrole

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Product

Resources

About

Study on the surface interaction of Furan with X₁₂Y₁₂ (X = B, Al, and Y = N, P) semiconductors: DFT calculations

Study on the surface interaction of Furan with X₁₂Y₁₂ (X = B, Al, and Y = N, P) semiconductors: DFT calculations