Theoretical study of the structure and properties of Ni/V porphyrins under microwave electric field: A DFT study

摘要: Abstract Petroporphyrins with nickel (Ni) and vanadium (V) metals in crude oil are harmful to the catalysts of fluid catalytic cracking (FCC) residue hydrocracking (RHC) as well their processes. However, presence Ni/V porphyrins makes them extremely difficult remove. Recently, microwave method has attracted particular interests for high demetallization efficiency Ni V compounds from oils. In order achieve better performance, it is indispensable understand theory mechanism demetallization. The structure electronic properties were hereby studied via density functional BLYP functional. External electric fields different directions intensities applied simulation. calculation results demonstrated that activity pyrrole ring –CH3 group can be greatly improved by applying parallel field (Ex or E−x), whilst vertical (Ez E−z) mainly enhanced metal atoms. It was also found deformation mode porphyrin changed dome saddle style when larger than 0.025 a.u, meanwhile, length Metal-N bond decreased accordingly. This regularity spatial innovatively explained existence an optimum power experiments.