scholarly journals NH2-Fe-MILs for effective adsorption and Fenton-like degradation of imidacloprid: Removal performance and mechanism investigation

2021 ◽  
Vol 27 (2) ◽  
pp. 200702-0
Author(s):  
Mao-Long Chen ◽  
Tian-Hui Lu ◽  
Ling-Li Long ◽  
Zhou Xu ◽  
Li Ding ◽  
...  
Keyword(s):  
Adsorption Capacity ◽  
Density Functional ◽  
Density Functional Theory Calculation ◽  
Catalytic Efficiency ◽  
Functional Theory ◽  
Removal Ratio ◽  
Active Intermediate ◽  
Metal Organic ◽  
Basic Studies ◽  
Theory Calculation

This investigation enables amino-functionalized metal–organic frameworks (MOFs) materials for the removal of imidacloprid (IMC). Two Fe-based MOF materials of NH2-MIL-88B(Fe) and NH2-MIL-101(Fe) both exhibited high adsorption capacity and Fenton-like degradation ability for IMC which were utilized to remove IMC from aqueous solution. Although the adsorption capacity of NH2-MIL-101(Fe) was higher than that of NH2-MIL-88(Fe), the degradation abilities of both MOF materials were similar. The removal efficiencies were evaluated through several basic studies, including concentrations of catalyst (0.12–0.3 g/L) and IMC (20–100 mg/L), pH of solution (3–11), and amounts of 30% H2O2 (0–2.0 μL/mL). By optimizing the above factors, the total removal ratio of IMC by NH2-MIL-88B(Fe) was as high as 93%, whereas the removal ratio of NH2-MIL-101(Fe) was 97%. Moreover, these MOF materials were proven to be stable and recyclable. The free radical quenching experiment and density functional theory calculation were applied to research the removal mechanism, and the hydroxyl radicals (·OH) was found to be the key active intermediate. The high catalytic efficiency can be attributed to the synergy of the Fe3+/Fe2+ redox cycle.

scholarly journals A hexanuclear cobalt metal–organic framework for efficient CO2 reduction under visible light

2017 ◽  
Vol 5 (24) ◽  
pp. 12498-12505 ◽  
Author(s):  
Jiao Zhao ◽  
Qi Wang ◽  
Chunyi Sun ◽  
Tiantian Zheng ◽  
Likai Yan ◽  
...  
Keyword(s):  
Visible Light ◽  
Density Functional ◽  
Metal Organic Framework ◽  
Density Functional Theory Calculation ◽  
Co2 Reduction ◽  
Cobalt Metal ◽  
Functional Theory ◽  
Metal Organic ◽  
Theory Calculation ◽  
Organic Framework

A hexanuclear cobalt metal–organic framework with excellent properties for CO2 reduction under visible-light irradiation is reported and the mechanism is revealed through density functional theory calculation.

scholarly journals Correction: Acid-catalyzed carboxylic acid esterification and ester hydrolysis mechanism: acylium ion as a sharing active intermediate via a spontaneous trimolecular reaction based on density functional theory calculation and supported by electrospray ionization-mass spectrometry

2015 ◽  
Vol 17 (48) ◽  
pp. 32571-32573 ◽  
Author(s):  
Hongchang Shi ◽  
Yilei Wang ◽  
Ruimao Hua
Keyword(s):  
Mass Spectrometry ◽  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculation ◽  
Ionization Mass ◽  
Functional Theory ◽  
Active Intermediate ◽  
Acid Catalyzed ◽  
Theory Calculation ◽  
Acid Esterification

Correction for ‘Acid-catalyzed carboxylic acid esterification and ester hydrolysis mechanism: acylium ion as a sharing active intermediate via a spontaneous trimolecular reaction based on density functional theory calculation and supported by electrospray ionization-mass spectrometry’ by Hongchang Shi et al., Phys. Chem. Chem. Phys., 2015, DOI: 10.1039/c5cp02914g.

Ordered boron phosphorus codoped graphene realizing widely tunable quasi Dirac-cone gap

2021 ◽  
Vol 9 (12) ◽  
pp. 4316-4321
Author(s):  
L.-B. Meng ◽  
S. Ni ◽  
Z. M. Zhang ◽  
S. K. He ◽  
W. M. Zhou
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculation ◽  
Dirac Cone ◽  
Functional Theory ◽  
Theory Calculation

Density functional theory calculation predicts a novel ordered boron phosphorus codoped graphene realizing a widely tunable Dirac-cone gap.

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