Phenol interaction with different nano-cages with and without an electric field: a DFT study

Soltani, Alireza; Baei, Mohammad T.; Taghartapeh, Mohammad Ramezani; Lemeski, E. Tazikeh; Shojaee, Shamim

doi:10.1007/s11224-014-0504-5

Cited by 50 publications

(16 citation statements)

References 27 publications

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“…Beheshtian et al studied the interaction of CO on B 12 N 12 nano-cage [28]. Soltani et al [29] studied the interaction of phenol with diverse nano-cages through DFT calculations.…”

Section: Introductionmentioning

confidence: 99%

Adsorption of pyrrole on Al12N12, Al12P12, B12N12, and B12P12 fullerene-like nano-cages; a first principles study

Rad

Ayub

2016

Vacuum

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“…Beheshtian et al studied the interaction of CO on B 12 N 12 nano-cage [28]. Soltani et al [29] studied the interaction of phenol with diverse nano-cages through DFT calculations.…”

Section: Introductionmentioning

confidence: 99%

Adsorption of pyrrole on Al12N12, Al12P12, B12N12, and B12P12 fullerene-like nano-cages; a first principles study

Rad

Ayub

2016

Vacuum

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“…Based on our knowledge, there are many reports on adsorption properties of different molecules on the outer surface of Al 12 N 12 , Al 12 P 12 , B 12 N 12 , and B 12 P 12 …”

Section: Introductionmentioning

confidence: 99%

“…studied the interaction of CO and NO with Al 12 N 12 and B 12 N 12 nanocages . Soltani et al . focused on the interaction of phenol with diverse nanocages using DFT.…”

Section: Introductionmentioning

confidence: 99%

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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“…The electric field (EF) has a great impact on catalysis . Previous studies demonstrated that the EF can influence the interaction between nanocages and reactants, and it can also change the selectivity of a metal oxide‐catalyzed epoxide rearrangement . Concerning the theoretical studies on PO ring‐opening, investigations mainly focused on Co III (salen) catalyzing terminal oxide ring‐opening, and little attention is paid to the effects of EF and solvent on the ring‐opening reaction.…”

Section: Introductionmentioning

confidence: 99%

A Computational Study of Solvent and Electric Field Effects on Propylene Oxide Ring‐Opening Reaction

et al. 2020

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Ethylene glycol (EG) is an important chemical and is widely used in the chemical industry. Hydration of ethylene oxide is a common way to produce EG. We performed density function calculations of propylene oxide (PO) ring‐opening reaction under basic, neutral and acidic conditions. We examined the influence of the solvent and electric field (EF) on the geometry, kinetics and thermodynamics of the ring‐opening. The solvent effect increases/decreases the ring‐opening barriers in the basic/neutral systems and EF exhibits significant influence on barriers and reaction heats in basic condition. All the energetic variation due to solvent and EF can be rationalized with the dipole moments of reactants, transition states, and products.

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Phenol interaction with different nano-cages with and without an electric field: a DFT study

Cited by 50 publications

References 27 publications

Adsorption of pyrrole on Al12N12, Al12P12, B12N12, and B12P12 fullerene-like nano-cages; a first principles study

Adsorption of pyrrole on Al12N12, Al12P12, B12N12, and B12P12 fullerene-like nano-cages; a first principles study

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

A Computational Study of Solvent and Electric Field Effects on Propylene Oxide Ring‐Opening Reaction

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Phenol interaction with different nano-cages with and without an electric field: a DFT study

Cited by 50 publications

References 27 publications

Adsorption of pyrrole on Al12N12, Al12P12, B12N12, and B12P12 fullerene-like nano-cages; a first principles study

Adsorption of pyrrole on Al12N12, Al12P12, B12N12, and B12P12 fullerene-like nano-cages; a first principles study

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

A Computational Study of Solvent and Electric Field Effects on Propylene Oxide Ring‐Opening Reaction

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