Low-Temperature Preparation and Mechanism Study of Vanadium Nitride

In this study, VN was successfully prepared in an ammonia atmosphere using V2O5 as a raw material at 600 degrees C. The gas composition of the reaction process was analyzed by Factsage 8.0 software. At the same time, based on the first principles of density functional theory, the adsorption model of NH3 on the V2O5 (001) surface is established. Through the analysis of the structure changes of the adsorption model and the size of the adsorption energy, the mechanism of the adsorption reaction of ammonia and V2O5 was revealed. Through thermodynamic calculations and the first-principles calculations method of density functional theory (DFT), the microscopic mechanism of the reaction between ammonia and V2O5 is revealed, which is of great significance to the determination of process parameters in the actual reaction.