Oxidation of NO on surface of Sn-doped carbon nanocone: DFT study

Razavi, Razieh; Eghtedaei, Reza; Rajabzadeh, Halimeh; Najafi, Meysam

doi:10.1016/j.inoche.2018.06.009

Cited by 5 publications

(4 citation statements)

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“…To further understand the mechanisms of NO oxidation and NO 2 reduction reactions, density functional theory (DFT) calculations were used as a powerful method for obtaining accurate chemical reaction pathways, molecular structures, and energy profiles as well as kinetic and thermodynamic parameters. 20−22 In terms of DFT calculations, Li et al 23 determined the mechanisms of the NO oxidation reaction when it is absorbed on a TiO 2 surface and showed that the Ocontaining groups can serve as an effective reactant to oxidize NO molecules, in agreement with the work of Razavi et al 24 Similar studies have been conducted using DFT calculations on the NOx reduction reaction on different material surfaces, such as carbon, metal catalysts, or others. Jiao et al 25 carried out a DFT study on the NO reduction reaction via a char edge model, and the influence of CO on the NO reduction reaction was also taken into account.…”

Section: Introductionmentioning

confidence: 63%

Formation and Reduction of NO₂ in Fixed Bed Combustion of Coal Char under Oxy–Fuel Conditions: Experimental and Density Functional Theory Analysis

Yue

Wang

et al. 2020

Energy Fuels

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Nitrogen dioxide (NO 2 ) has been attracting a lot of attention because of its toxicity and potential in contaminating land, air, and water. However, research on NO 2 release behavior under oxy−fuel conditions is still insufficient. This paper aims to explore the formation and reduction mechanisms of NO 2 during oxy−fuel combustion of char by using both experimental and density functional theory (DFT) methods. Results showed that with the increase of temperature, the energy barrier of the NO oxidation reaction increases, while that of the NO 2 reduction reaction decreases. These facts lead to a higher peak concentration of NO and lower NO 2 emissions. Because of a larger effect of temperature on the rate constant of the NO 2 reduction reaction than that of the NO oxidation reaction, the NO 2 concentration decreases dramatically and rapidly even if the temperature increases only slightly. As the temperature increases to above 1273 K, the equilibrium constant of the NO oxidation reaction falls to below 10 5 . That is, the oxidation of NO to NO 2 is incomplete and reversible over the temperature range of 1273−1673 K. By contrast, the reduction of NO 2 to NO is complete and irreversible over this temperature range. As a result, almost no NO 2 is observed at high temperatures. In the presence of H 2 O, DFT calculations show that the water-gas-shift reaction is less important in contrast to the H 2 O−carbon reaction, which is consistent with previous research. In this case, NOx emissions under an O 2 /CO 2 /H 2 O atmosphere are lower than those under an O 2 /CO 2 atmosphere. Overall, combined experiments with DFT calculations offer a new approach to study the microcosmic mechanisms of NO 2 formation and reduction under oxy−fuel conditions during isothermal combustion of char.

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Section: Introductionmentioning

confidence: 63%

Formation and Reduction of NO₂ in Fixed Bed Combustion of Coal Char under Oxy–Fuel Conditions: Experimental and Density Functional Theory Analysis

Yue

Wang

et al. 2020

Energy Fuels

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“…Equations 2-5 were utilized to calculate the values of adsorption energy (Ead), and important thermodynamic parameters of the investigated process such as adsorption enthalpy changes (ΔHad), Gibbs free energy variations (ΔGad) and thermodynamic equilibrium constants (Kth) respectively [15][16][17]. Where, E is the total electronic energy of each structure, H stands for the sum of the thermal correction of enthalpy and total energy of the evaluated materials, G represents the sum of the thermal correction of Gibbs free energy and total energy for each of the studied structures, R is the ideal gas constants and T denotes the temperature.…”

Section: Computational Detailsmentioning

confidence: 99%

“…Several methods have been reported for determination of TNT including chemiluminescence, fluorimetry, highperformance liquid chromatography (HPLC), gas chromatography coupled with mass spectrometry (GC-MS), surface-enhanced Raman spectroscopy and ion mobility spectrometry (IMS) [15][16][17][18]. Although, the referred techniques have high sensitivity and low detection limits, their instrumentations are too intricate and expensive.…”

Section: Introductionmentioning

confidence: 99%

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2020

Asian J. Nanosci. Mater.

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In this research, the performance of the carbon nanocone as an adsorbent and a sensing material for the removal and detection of trinitrotoluene (TNT) was investigated using the density functional theory. The atomic structures of TNT and its complexes with carbon nanocone were optimized geometrically. Infra-red (IR) and frontier molecular orbital computations were employed to evaluate the interaction of TNT with the carbon nanocone. The obtained negative values of adsorption energies, Gibbs free energy changes, adsorption enthalpy variations and great values of thermodynamic equilibrium constants revealed that the interaction of the TNT with carbon nanocone was exothermic, spontaneous and experimentally feasible. The effect of the nitrogen doping and temperature on the adsorption process was also evaluated and the results indicated that TNT interaction with N-doped carbon nanocone was stronger than that of pristine one. In addition, 298 K was the optimum temperature for the adsorption process. The specific heat capacity values revealed that the heat sensitivity was declined tangibly after the TNT adsorption on the surface of carbon nanocone. Besides, the frontier molecular orbital parameters such as bandgap, electrophilicity, maximum transferred charge proved that the carbon nanocone could be utilized as an excellent sensing material for the construction of new electrochemical sensors for TNT determination. Some structural and energetic features were also discussed in details.

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“…CNCs have attracted continuous attention recently for their notable characteristics, such as structural unique π-conjugation, chemical stability, and excellent mechanical properties . Hybrid CNCs have been designed and investigated . CNCs have been widely used in photovoltaic devices, catalysts, electron field emitters, drug delivery, as well as NLO materials …”

Section: Introductionmentioning

confidence: 99%

Pyramid-Like Au₂-CNC under an External Electric Field: Charge Transfer, UV–Vis Absorption Spectra, and Nonlinear Optical Property

Zhang

et al. 2022

J. Phys. Chem. C

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Due to the novel π-conjugated structure, carbon nanocone (CNC) has aroused the interest of the chemists. In the present work, we found that the replacement of two terminal carbon atoms by two gold atoms led to the obvious red shift of the absorption peak of Au2-CNC. Significantly, the latitudinal (y-axis) external electric field (EEF) can regulate the absorption peak, which is related to the second-order nonlinear optical response (βtot). The corresponding results are as follows: i. The intensity of the shoulder peak at about 300 nm increased mildly when EEF changed from 0 to −50 × 10–4 a.u., which caused the βtot values to decrease gradually. ii. A new broad absorption peak appeared at about 550 nm when EEF changed from 0 to 50 × 10–4 a.u., which generated increased βtot values. We hope that the present work can provide a fresh strategy to regulate and control the nonlinear optical property.

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Oxidation of NO on surface of Sn-doped carbon nanocone: DFT study

Cited by 5 publications

References 51 publications

Formation and Reduction of NO₂ in Fixed Bed Combustion of Coal Char under Oxy–Fuel Conditions: Experimental and Density Functional Theory Analysis

Formation and Reduction of NO₂ in Fixed Bed Combustion of Coal Char under Oxy–Fuel Conditions: Experimental and Density Functional Theory Analysis

Untitled

Pyramid-Like Au₂-CNC under an External Electric Field: Charge Transfer, UV–Vis Absorption Spectra, and Nonlinear Optical Property

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Oxidation of NO on surface of Sn-doped carbon nanocone: DFT study

Cited by 5 publications

References 51 publications

Formation and Reduction of NO2 in Fixed Bed Combustion of Coal Char under Oxy–Fuel Conditions: Experimental and Density Functional Theory Analysis

Formation and Reduction of NO2 in Fixed Bed Combustion of Coal Char under Oxy–Fuel Conditions: Experimental and Density Functional Theory Analysis

Untitled

Pyramid-Like Au2-CNC under an External Electric Field: Charge Transfer, UV–Vis Absorption Spectra, and Nonlinear Optical Property

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Product

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Formation and Reduction of NO₂ in Fixed Bed Combustion of Coal Char under Oxy–Fuel Conditions: Experimental and Density Functional Theory Analysis

Formation and Reduction of NO₂ in Fixed Bed Combustion of Coal Char under Oxy–Fuel Conditions: Experimental and Density Functional Theory Analysis

Pyramid-Like Au₂-CNC under an External Electric Field: Charge Transfer, UV–Vis Absorption Spectra, and Nonlinear Optical Property