A Nano Catalyst of CoFe2o4@ B18N18 as a Novel Material

In this work the properties of CoFe2o4@ B18N18 have been illustrated as a novel catalyst to compare with well-known catalyst “Fe3O4@Silica”.It has been shown that CoFe2o4 magnetite particle can be use as important catalyst inside the B18N18 ring. In our previous papers amazing result about the BnNn properties have been calculated, exhibited (Struct. Chem., 23, 551-580, (2012); J. Phys. Chem A, 117, 1670-1684, (2013); J. Phys. Chem. C, 114, 15315,(2010) and discussed. In present work it has been shown there is a non-covalent attraction between CoFe2o4 and B18N18 coated molecules. In the system of CoFe2o4@B18N18 catalyst, the magnetic nanoparticles (MNPs) as a core part causes important change in the electronic structure of B18N18 as a shell which some compounds are specific-sensitive functional groups for this system such as OH, CHO, NH2 and were subjected to the some organic reaction. The Physical-chemistry properties such as energy densities, potential energy densities, electron densities, ELF, LOL, eta index, ellipticity of electron density and ECP for CoFe2o4@ B18N18 shell have been calculated and simulated in related reactions for those groups-functionalized. Our Calculation indicates that the B18N18 is much better surfaces for CoFe2o4 rather than silica surfaces.