Are the reduction and oxidation properties of nitrocompounds dissolved in water different from those produced when adsorbed on a silica surface? A DFT M05-2X computational study

2015 ◽  
Vol 36 (14) ◽  
pp. 1029-1035 ◽  
Author(s):  
Liudmyla K. Sviatenko ◽  
Olexandr Isayev ◽  
Leonid Gorb ◽  
Frances C. Hill ◽  
Danuta Leszczynska ◽  
...  
Keyword(s):  
Silica Surface ◽  
Computational Study ◽  
Oxidation Properties ◽  
Reduction And Oxidation

scholarly journals Thermodynamics of paired charge-compensating doped ceria with superior redox performance for solar thermochemical splitting of H2O and CO2

2017 ◽  
Vol 5 (36) ◽  
pp. 19476-19484 ◽  
Author(s):  
Marie Hoes ◽  
Christopher L. Muhich ◽  
Roger Jacot ◽  
Greta R. Patzke ◽  
Aldo Steinfeld
Keyword(s):  
Doped Ceria ◽  
Oxidation Properties ◽  
Reduction And Oxidation ◽  
Solar Thermochemical

Paired charge-compensating doped ceria has great potential for solar thermochemical splitting of H2O and CO2 because of its balanced reduction and oxidation properties.

Models for biomedical interfaces: a computational study of quinone-functionalized amorphous silica surface features

2017 ◽  
Vol 19 (11) ◽  
pp. 7793-7806 ◽  
Author(s):  
Marta Corno ◽  
Massimo Delle Piane ◽  
Patrick Choquet ◽  
Piero Ugliengo
Keyword(s):  
Amorphous Silica ◽  
Silica Surface ◽  
Computational Study ◽  
Antimicrobial Properties ◽  
Surface Features ◽  
Silica Surfaces

The structural and IR features of amorphous silica surfaces, functionalized by ortho-benzoquinone groups, were computed to obtain a deeper knowledge of multifunctional coatings with antimicrobial properties.

Comparative study on electrochemical 4-chlorophenol degradation in different diaphragm systems with combined reduction and oxidation properties

2014 ◽  
Vol 71 (1) ◽  
pp. 126-130 ◽  
Author(s):  
S. L. Liu ◽  
H. Wang ◽  
Z. Y. Bian
Keyword(s):  
Organic Carbon ◽  
Total Organic Carbon ◽  
Electrode System ◽  
Hydrogen Gas ◽  
Combined Processes ◽  
Carbon Removal ◽  
Total Organic Carbon Removal ◽  
Oxidation Properties ◽  
Reduction And Oxidation ◽  
The Difference

Two diaphragm electrolysis systems, two-electrode (anode–cathode) and three-electrode (cathode–anode–cathode), were compared for the electrochemical degradation of 4-chlorophenol. The performance of these systems was improved by feeding with hydrogen gas and then with air, in aid of the combined processes of reduction and oxidation. The 4-chlorophenol degradation, dechlorination, and total organic carbon removal were monitored to characterize the difference between the two systems. The results indicated that the three-electrode system exhibited higher degradation percentages for 4-chlorophenol compared with that of the two-electrode system. The dechlorination property of the three-electrode system was stronger than that of the two-electrode system. In addition, the total organic carbon removal percentage of the anodic compartment in the three-electrode system was higher than that of the two-electrode system. The three-electrode system showed excellent treatment properties for 4-chlorophenol.

Structure and Redox Properties of 5-Amino-3-nitro-1H-1,2,4-triazole (ANTA) Adsorbed on a Silica Surface: A DFT M05 Computational Study

2015 ◽  
Vol 119 (29) ◽  
pp. 8139-8145 ◽  
Author(s):  
Liudmyla K. Sviatenko ◽  
Leonid Gorb ◽  
Frances C. Hill ◽  
Danuta Leszczynska ◽  
Jerzy Leszczynski
Keyword(s):  
Silica Surface ◽  
Computational Study ◽  
Redox Properties

scholarly journals In-situ DRIFT investigation of photocatalytic reduction and oxidation properties of SiO2@α-Fe2O3 core-shell decorated RGO nanocomposite

2020 ◽  
Vol 10 (1) ◽  
Author(s):  
Uma Kasimayan ◽  
Arjun Nadarajan ◽  
Chandra Mohan Singaravelu ◽  
Guan-Ting Pan ◽  
Jothivenkatachalam Kandasamy ◽  
...  
Keyword(s):  
Photocatalytic Reduction ◽  
Core Shell ◽  
Oxidation Properties ◽  
In Situ Drift ◽  
Reduction And Oxidation

Titanium-doped  -Fe2O3: Reduction and oxidation properties

2004 ◽  
Vol 39 (23) ◽  
pp. 6921-6927 ◽  
Author(s):  
I. Ayub ◽  
F. J. Berry ◽  
E. Crabb ◽  
Ö. Helgason
Keyword(s):  
Oxidation Properties ◽  
Reduction And Oxidation

Uptake and hydration of sulfur dioxide on dry and wet hydroxylated silica surface: a computational study

2021 ◽  
Author(s):  
Ivan Gladich ◽  
Chen Lin ◽  
Alessandro Sinopoli ◽  
Joseph S. Francisco
Keyword(s):  
Molecular Dynamics ◽  
Sulfur Dioxide ◽  
Silica Surface ◽  
Computational Study ◽  
First Principle

We present a first-principle molecular dynamics study on the uptake and hydration of sulfur dioxide on the dry and wet fully hydroxylated surfaces of (0001) alpha-quartz, which are a proxy...

The effect of silver resources on the photocatalytic reduction and oxidation properties of AgSCN

2017 ◽  
Vol 32 (14) ◽  
pp. 852-861 ◽  
Author(s):  
J. Gong ◽  
J. Cao ◽  
J. Zhang ◽  
Q. Liao ◽  
G. Zhang ◽  
...  
Keyword(s):  
Photocatalytic Reduction ◽  
Oxidation Properties ◽  
Reduction And Oxidation
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