As an important candidate nuclear fuel in the future advanced nuclear
energy system, actinide nitrides have attracted many scholars’ attention
due to their good thermal conductivity and economic safety. In this
research, DFT and TST are used to reasonably predict the formation
process of actinide nitrides, and the detailed reaction mechanism was
obtained, including two dehydrogenation channels and a new isomerization
channel. The results show that the HPa-NH2 structure is the lowest
energy point in the whole reaction, and the dehydrogenation path of the
planar structure is the lowest energy path of the system. In addition, a
series of topological analyses are to analyze the bond formation
behavior during the reaction in depth. Finally, considering the
one-dimensional tunneling effect, the variational transition state
method (VTST) is used to predict the reaction rate constant in the range
of 298K to 2000K. The results show that the one-dimensional tunneling
effect has less influence on the reaction, and the planar
dehydrogenation channel is more easy to happen. This research is very
important for the systematic understanding of actinide compounds and the
properties of the materials related to the compounds, and can provide
theoretical data comparison for subsequent related experimental studies
on protactinium imines.