DFT study of the formation mechanism of anthraquinone from the reaction of NO2 and anthracene on NaCl clusters: the role of NaNO3

2016 ◽  
Vol 18 (12) ◽  
pp. 1500-1507 ◽  
Author(s):  
Chao Luo ◽  
Qiming Yu ◽  
Hongming Wang
Keyword(s):  
Formation Mechanism ◽  
Reaction Process ◽  
Dft Study ◽  
Catalytic Role

NaNO3 is able to oxidize anthracene and plays a catalytic role in the reaction process.

scholarly journals The unique catalytic role of water in aromatic C–H activation at neutral pH: a combined NMR and DFT study of polyphenolic compounds

2020 ◽  
Vol 22 (30) ◽  
pp. 17401-17411
Author(s):  
Aneela Fayaz ◽  
Michael G. Siskos ◽  
Panayiotis C. Varras ◽  
M. Iqbal Choudhary ◽  
Atia-tul-Wahab ◽  
...  
Keyword(s):  
Polyphenolic Compounds ◽  
Dft Study ◽  
Dft Studies ◽  
Neutral Ph ◽  
Catalytic Role

NMR and DFT studies demonstrate the unique catalytic role of H2O in aromatic C–H activation which results in a reduction of ΔG# values by a factor of 20–30 kcal mol−1.

scholarly journals Flammable gases produced by TiO2 nanoparticles under magnetic stirring in water

Friction ◽  
2021 ◽  
Author(s):  
Pengcheng Li ◽  
Chongyang Tang ◽  
Xiangheng Xiao ◽  
Yanmin Jia ◽  
Wanping Chen
Keyword(s):  
Tio2 Nanoparticles ◽  
Quartz Glass ◽  
Dye Degradation ◽  
Mechanical Energy ◽  
Chemical Energy ◽  
Magnetic Stirring ◽  
Catalytic Role ◽  
Nanostructured Semiconductors

AbstractThe friction between nanomaterials and Teflon magnetic stirring rods has recently drawn much attention for its role in dye degradation by magnetic stirring in dark. Presently the friction between TiO2 nanoparticles and magnetic stirring rods in water has been deliberately enhanced and explored. As much as 1.00 g TiO2 nanoparticles were dispersed in 50 mL water in 100 mL quartz glass reactor, which got gas-closed with about 50 mL air and a Teflon magnetic stirring rod in it. The suspension in the reactor was magnetically stirred in dark. Flammable gases of 22.00 ppm CO, 2.45 ppm CH4, and 0.75 ppm H2 were surprisingly observed after 50 h of magnetic stirring. For reference, only 1.78 ppm CO, 2.17 ppm CH4, and 0.33 ppm H2 were obtained after the same time of magnetic stirring without TiO2 nanoparticles. Four magnetic stirring rods were simultaneously employed to further enhance the stirring, and as much as 30.04 ppm CO, 2.61 ppm CH4, and 8.98 ppm H2 were produced after 50 h of magnetic stirring. A mechanism for the catalytic role of TiO2 nanoparticles in producing the flammable gases is established, in which mechanical energy is absorbed through friction by TiO2 nanoparticles and converted into chemical energy for the reduction of CO2 and H2O. This finding clearly demonstrates a great potential for nanostructured semiconductors to utilize mechanical energy through friction for the production of flammable gases.

scholarly journals Catalytic role of histidine 147 in Escherichia coli thymidylate synthase

1989 ◽  
Vol 264 (32) ◽  
pp. 19132-19137
Author(s):  
I K Dev ◽  
B B Yates ◽  
J Atashi ◽  
W S Dallas
Keyword(s):  
Escherichia Coli ◽  
Thymidylate Synthase ◽  
Catalytic Role
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