Study on the activation mechanism of protactinium and NH3 by density functional theory

Abstract

The interaction of Protactinium with NH3 was analyzed by Density Functional Theory. We obtained the dehydrogenation paths with the lowest energy and plotted the potential energy surfaces (PESs). At the same time, the intersection of the PES is discussed by minimum energy crossing point (MECP). Combined with topological analysis, the bonding properties were systematically explored, and the 5f orbital properties and charge changes were explained by the nature bond orbital (NBO). The results shown that 5f electrons are not conducive to the reaction progress. Finally, the reaction rate of the transition state was discussed in detail by using the variational transition state theory (VTST).