DFT Study of Oxygenated Organic Pollutants Catalyzed by Molybdenum Oxides: Comparison of Reaction Mechanisms of MoO_x + HCHO(x = 1, 2, 3)

The reaction mechanisms between formaldehyde and MoO_x(x = 1, 2, 3) have been studied thoroughly in this paper. Five reaction pathways were found in three reactions(reactions Ⅰ to Ⅲ) through studying the mechanisms of MoO_x(x = 1, 2, 3) catalyzing formaldehyde. Different products were obtained from three reactions. Of all three reactions, the barrier energy of Route ⅡA is the lowest(4.70 kcal/mol), which means in MoO_x(x = 1, 2, 3), MoO_2 has the best catalytic effect. Compared with other similar non-toxic treatments of formaldehyde, our barrier energy is the lowest. In this research, there was no good leaving group of the compound, so the mechanisms are addition reaction. We speculate that there must be an addition reaction to the more complex reactions to molybdenum oxides and aldehydes. As a chemical reagent for removing formaldehyde, it only absorbs formaldehyde and does not emit other toxic substances outward. Molybdenum oxides retain its original structures of the final products, which means it has excellent stability in the reaction of MoO_x(x = 1, 2, 3) + HCHO. The mechanisms of all three reactions are addition reactions, but they are entirely different. As the number of oxygen atoms increases, the reaction mechanisms become simpler.     

Density Functional Theory Studies on the Mechanism of Activation Formic Acid Catalyzed by Transition Metal Oxide MoO

This paper systematically studies the reaction mechanisms of formic acid catalyzed by transition metal oxide MoO. Three different reaction pathways of Routes I, Ⅱ and Ⅲ were found through studying the reaction mechanism of transition metal oxide MoO catalyzing the formic acid. The transition metal oxide MoO interacts with the C=O double bond to form chiral chain compounds(Routes I and Ⅱ) and metallic compound MoOH_2(Route Ⅲ). In this paper, we have studied the mechanisms of two addition reaction pathways and hydrogen abstraction reaction pathway. Routes I and Ⅱ are both addition reactions, and their products are two different chiral compounds MoO_3CH_2, which are enantiomeric to each other. In Route Ⅲ, metal compounds MoOH_2 and CO_2 are obtained from the hydrogen abstraction reaction. Among them, the hydrogen abstraction reaction occurring in Route Ⅲ is more likely to occur than the others. By comparing the results of previous studies on the reaction of MxOy-+ ROH(M= Mo,W; R = Me, Et), we found that the hydrogen abstraction mechanism is completely different from the mechanism of oxygen-containing organic compound catalyzed by MxOy.     

微波技术在制茶业中的应用前景广阔

制茶业是我国的传统产业。为了提高茶叶的加工质量和产业现代化，有必要在茶叶初加工业和深加工业应用新的科学技术，而先进的微波技术在茶叶中有较好的应用前景。微波是指在30—300000MHz介于无线电和光波之间的超高电磁波。目前，应用在食品工业中的微波装置的中心波长为0．328m(频率为915MHz)或0．1225m(频率为2450MHz)。