Theoretical study of the catalytic oxidation mechanism of 5-hydroxymethylfurfural to 2,5-diformylfuran by PMo-containing Keggin heteropolyacid

2016 ◽  
Vol 6 (11) ◽  
pp. 3776-3787 ◽  
Author(s):  
Li-Ke Ren ◽  
Hua-Qing Yang ◽  
Chang-Wei Hu
Keyword(s):  
Catalytic Oxidation ◽  
Theoretical Study ◽  
Aerobic Oxidation ◽  
Oxidation Mechanism

The mechanism for the aerobic oxidation of 5-hydroxymethylfurfural (HMF) to 2,5-diformylfuran (DFF) catalysed by PMo-containing Keggin heteropolyacid (H3PMo12O40) has been systematically investigated at the M06/6-31++G(d,p), Lanl2dz level in dimethylsulfoxide.

Theoretical study of catalytic oxidation of CO on free PdxO2+ (x = 4–6) clusters: size dependent comparison of combustion

RSC Advances ◽  
2015 ◽  
Vol 5 (53) ◽  
pp. 42329-42340 ◽  
Author(s):  
Chandan Sahu ◽  
Deepanwita Ghosh ◽  
Abhijit K. Das
Keyword(s):  
Co Oxidation ◽  
Catalytic Oxidation ◽  
Theoretical Study ◽  
Dft Study ◽  
Oxidation Of Co ◽  
Catalytic Co Oxidation ◽  
Size Dependent ◽  
Catalytic Oxidation Of Co

A DFT study has been adopted to explore the catalytic CO oxidation on a free PdxO2+ (x = 4–6) cluster.

scholarly journals Novel Effect of Zinc Nitrate/Vanadyl Oxalate for Selective Catalytic Oxidation of α-Hydroxy Esters to α-Keto Esters with Molecular Oxygen: An In Situ ATR-IR Study

Molecules ◽  
2019 ◽  
Vol 24 (7) ◽  
pp. 1281 ◽  
Author(s):  
Yongwei Ju ◽  
Zhongtian Du ◽  
Chuhong Xiao ◽  
Xingfei Li ◽  
Shuang Li
Keyword(s):  
Catalytic Activity ◽  
Catalytic Oxidation ◽  
Molecular Oxygen ◽  
Aerobic Oxidation ◽  
Value Added ◽  
Attenuated Total Reflection ◽  
Reaction Conditions ◽  
Keto Esters ◽  
Selective Catalytic Oxidation ◽  
Hydroxy Esters

Selective oxidation of α-hydroxy esters is one of the most important methods to prepare high value-added α-keto esters. An efficient catalytic system consisting of Zn(NO3)2/VOC2O4 is reported for catalytic oxidation of α-hydroxy esters with molecular oxygen. Up to 99% conversion of methyl DL-mandelate or methyl lactate could be facilely obtained with high selectivity for its corresponding α-keto ester under mild reaction conditions. Zn(NO3)2 exhibited higher catalytic activity in combination with VOC2O4 compared with Fe(NO3)3 and different nitric oxidative gases were detected by situ attenuated total reflection infrared (ATR-IR) spectroscopy. UV-vis and ATR-IR results indicated that coordination complex formed in Zn(NO3)2 in CH3CN solution was quite different from Fe(NO3)3; it is proposed that the charge-transfer from Zn2+ to coordinated nitrate groups might account for the generation of different nitric oxidative gases. The XPS result indicate that nitric oxidative gas derived from the interaction of Zn(NO3)2 with VOC2O4 could be in favor of oxidizing VOC2O4 to generate active vanadium (V) species. It might account for different catalytic activity of Zn(NO3)2 or Fe(NO3)3 combined with VOC2O4. This work contributes to further development of efficient aerobic oxidation under mild reaction conditions.

scholarly journals A theoretical study on the formation and oxidation mechanism of hydroxyalkylsulfonate in the atmospheric aqueous phase

RSC Advances ◽  
2019 ◽  
Vol 9 (47) ◽  
pp. 27334-27340 ◽  
Author(s):  
Danna Zhang ◽  
Guochun Lv ◽  
Xiaomin Sun ◽  
Chenxi Zhang ◽  
Zhiqiang Li
Keyword(s):  
Theoretical Calculation ◽  
Aqueous Phase ◽  
Theoretical Study ◽  
Oxidation Mechanism ◽  
Organosulfur Compound

We report the formation of an important organosulfur compound HMS and its oxidation using theoretical calculation.

Experimental and theoretical study on the oxidation mechanism of dopamine in n-octyl pyridinium based ionic liquids–carbon paste modified electrodes

2013 ◽  
Vol 111 ◽  
pp. 846-854 ◽  
Author(s):  
Carlos Díaz ◽  
Camilo García ◽  
Patricio Iturriaga-Vásquez ◽  
Maria Jesús Aguirre ◽  
Juan Pablo Muena ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
Theoretical Study ◽  
Oxidation Mechanism ◽  
Modified Electrodes ◽  
Carbon Paste

Oxidation Mechanism of Si(111)-7 × 7 by Water: A Theoretical Study

2013 ◽  
Vol 117 (30) ◽  
pp. 15763-15772 ◽  
Author(s):  
Xinlan Wang ◽  
Sai Duan ◽  
Xin Xu
Keyword(s):  
Theoretical Study ◽  
Oxidation Mechanism

A theoretical study on the metabolic activation of paracetamol by cytochrome P-450: indications for a uniform oxidation mechanism

1989 ◽  
Vol 2 (1) ◽  
pp. 60-66 ◽  
Author(s):  
Luc Koymans ◽  
Joop H. Van Lenthe ◽  
Ronald Van de Straat ◽  
Gabrielle M. Donne-Op den Kelder ◽  
Nico P. E. Vermeulen
Keyword(s):  
Theoretical Study ◽  
Oxidation Mechanism ◽  
Metabolic Activation ◽  
Cytochrome P 450

Catalytic oxidation of ethyl acetate and toluene over Cu–Ce–Zr supported ZSM-5/TiO2 catalysts

RSC Advances ◽  
2016 ◽  
Vol 6 (59) ◽  
pp. 53852-53859 ◽  
Author(s):  
Dou Baojuan ◽  
Li Shumin ◽  
Liu Deliang ◽  
Zhao Ruozhu ◽  
Liu Jingge ◽  
...  
Keyword(s):  
Ethyl Acetate ◽  
Catalytic Oxidation ◽  
Oxidation Mechanism

Schematic of VOCs oxidation mechanism over the CCZ/Z (A) and CCZ/T (B) catalysts.

scholarly journals INVESTIGATION OF LIQUID-PHASE OXIDATION OF NAPHTHENE-PARAFFINIC HYDROCARBONS OF BALAKHANY OIL

2015 ◽  
Vol 11 (5) ◽  
pp. 3540-3546 ◽  
Author(s):  
V.M. Abbasov ◽  
L.M. Afandiyeva ◽  
L.I. Aliyeva ◽  
L.H. Nuriyev ◽  
Ch.Q. Salmanova ◽  
...  
Keyword(s):  
Liquid Phase ◽  
Ir Spectroscopy ◽  
Catalytic Oxidation ◽  
Optical Density ◽  
Oxidation Reaction ◽  
Oxidation Process ◽  
Aerobic Oxidation ◽  
Hydroxyl Groups ◽  
Phase Oxidation ◽  
Mechanism Of Oxidation

Liquid-phase aerobic oxidation of naphthene-paraffinic hydrocarbons at 217-330о С of diesel fraction of Balakhany oils in the presence of the mixtures of Mn, Cr salts of natural petroleum acids (MeNPA) has been investigated. The catalytic oxidation process  is realized for 7 hours at temperature 135-1400C in a barbotage reactor. Samples were taken every hour and oxidized product was separated by composition in accordance with known methods. Mechanism of oxidation process of naphthene-paraffinic hydrocarbons has been studied by IR- spectroscopy. It has been found that, after 5 hours oxidation of naphthene-paraffinic hydrocarbons the yield of obtaining  synthetic petroleum acids rich 16,5%, the yield of oxysynthetic petroleum acids-18%. The changes of the optical density of a carbonyl and a hydroxyl groups depending on the time were studied. It was found that the oxidation reaction should be conducted within 6 hours, as D1713(C=O) and  D941(OH) after 6 hours decrease and it’s probably connected with beginning  decomposition process of the acids and oxyacids.

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