Reference of 206996-60-3, Redox catalysis has been broadly utilized in electrochemical synthesis due to its kinetic advantages over direct electrolysis. The appropriate choice of redox mediator can avoid electrode passivation and overpotential. 206996-60-3, Name is Cerium(III) acetate xhydrate, SMILES is CC(O[Ce](OC(C)=O)OC(C)=O)=O.[H]O[H], belongs to catalyst-ligand compound. In a article, author is Li, Rui-Shi, introduce new discover of the category.
Theoretical Investigation into the Key Role of Ru in the Epoxidation of Propylene over Cu2O(111)
The copper-catalyzed propylene epoxidation reaction is an important process to produce PO (propylene oxide), and the addition of Ru can enhance its selectivity significantly, so it is worthy to explore the physical nature behind the Ru promotion effect from a theoretical aspect. In the present work, the reaction of propylene-selective oxidation over Ru-doped Cu2O(111) (named RupCu(2)O(111)) was studied by density functional theory calculations systematically. It is found that the addition of Ru has the ability to promote O-O bond activation, which might be beneficial to the propylene reaction. Our results show that when O* (OZ) bound to the unsaturated surface copper (Cu-CUS) atom connected to Ru(O*-Cucus-R9), it shows the ability to inhibit the dehydrogenation reaction and to promote the epoxidation process, thereby leading to the high selectivity toward the PO formation compared to pure Cu2O(111). On the other hand, the too strong binding of O-2* (O*) (usually binds to the Ru sites) is not beneficial for the PO formation because it is less active in the kinetic aspect, indicating that the active site toward the PO formation might be the Cu-CUS adjacent to the Ru ions (Cu-CUS-Ru), rather than the Ru site or the Cu cus site that is far from the Ru site like that of pure Cu2O. The promotion effect of Ru is to affect the catalytic activity of the Cu site through the electronic effect by acting as the ligand, instead of acting as the active site to take part in the propylene epoxidation directly. Moreover, it was found that different oxygen species [lattice oxygen (O-SUF), adsorbed atomic oxygen (O*), or adsorbed molecular oxygen (On] show different catalytic effects for propylene epoxidation, which follows the trend O* approximate to O-2* > O-SUF. Finally, the possible factors controlling the Ru promotion effect have been analyzed, and the stronger binding to OH hinders the dehydrogenation process and stronger binding to CH3CH2O is beneficial to the PO formation over RupCu(2)O(111). It is hoped that the present results may be applied to other promoters of transition metals such as Rh or alkali metal such as Na and hence is useful for further development of promising catalysts for propylene epoxidation.
Reference of 206996-60-3, Consequently, the presence of a catalyst will permit a system to reach equilibrium more quickly, but it has no effect on the position of the equilibrium as reflected in the value of its equilibrium constant.I hope my blog about 206996-60-3 is helpful to your research.
Reference:
Metal catalyst and ligand design,
,Ligand Template Strategies for Catalyst Encapsulation – NCBI