The potential energy surfaces(PESs) for the H+H2 exchange reaction are determined,using the standard B3LYP hybrid exchange-correlation functional and the recently developed XYG3 type(xDH) doubly hybri
Since the titanium silicalite-1 was synthesized [1],it has attracted more attention,because of its excellent catalytic effects [2].In this paper,TS-1 was synthesized with tetrapropylammonium bromide (
A comparative study of Ru(Ⅱ) and Pd(Ⅱ) catalyzed C-H hydroxylation has been conducted.Different regioselectivity was observed with Ru(Ⅱ) and Pd(Ⅱ) catalysts.
Interactions between metal and oxide substrates are the main subject of many practical fields,like heterogeneous catalysis and microelectronics.In both cases,the interactions between metals and oxides
Au clusters supported onto certain metal oxides,such as TiO2,catalyse numerous reactions,e.g.CO oxidation below room-temperature,partial oxidation of glucose to gluconic acid,direct epoxidation of pro
Very recently,gold nanoparticles supported on TiO2(1.2 mol %) were found to catalyze the cycloisomerization of a series of 1,6-enynes in high yields in 1,2-dichloroethane(DCE).
Electric field and in-plane strain are used to tailor the electronic structures of the monolayer Black Phosphorus(M-BP)based on first-principle calculations.The results show that the electric field ef
As it explicitly accounts for spatial heterogeneities,correlations,and fluctuations of thesurface structure,the on-lattice kinetic Monte Carlo(kMC) is considered as a standard for the micro-kinetic mo