Oxygen vacancy regulation strategy in V-Nb mixed oxides catalyst for enhanced aerobic oxidative desulfurization performance.

Bimetallic oxide is a potential catalyst for oxidative desulfurization of fuel. Thus, an appropriate method is needed to improve its catalytic performance. Manufacturing defect is an effective means.

Magnetic mesoporous nanospheres supported phosphomolybdate-based ionic liquid for aerobic oxidative desulfurization of fuel.

Phosphomolybdate-based ionic liquid [(CH)NCH]PMoO was prepared and supported on a magnetic mesoporous silica (γ-FeO@SiO@mSiO) to obtain a magnetic mesoporous catalyst. The morphology and components of the catalyst were characterized by FT-IR, XRD, XPS, SEM, TEM, nitrogen adsorption-desorption isotherms, and VSM. With air as oxidant, the catalyst showed perfect desulfurization performance in oxidation of dibenzothiophene (DBT).

HO decomposition mechanism and its oxidative desulfurization activity on hexagonal boron nitride monolayer: A density functional theory study.

Hydrogen peroxide (HO) decomposition mechanism and its oxidative desulfurization activity on hexagonal boron nitride monolayer (h-BN) have been explored by density functional theory (DFT) at M06-2X/6-311 + G (d,p) level. A cluster model which contains seven rings has been constructed to simulate the h-BN surface. It is found that 7 possible species will be generated after the decomposition of HO.

An accurate empirical method to predict the adsorption strength for π-orbital contained molecules on two dimensional materials.

To obtain the adsorption strength is the key point for materials design and parameters optimization in chemical engineering. Here we report a simple but accuracy method to estimate the adsorptive energies by counting the number of π-orbital involved atoms based on theoretical computations for hexagonal boron nitride (h-BN) and graphene. Computational results by density function theory (DFT) as well as spin-component scaled second-order Møller-Plesset perturbation theory (SCS-MP2) both confirm that the adsorptive energies correlate well with the number of π-orbital involved atoms for π-orbital contained molecules.