First-Principles Study of Nitrogen Adsorption and Dissociation on ZrMnFe(110) Surface

The adsorption, dissociation and penetration processes of N-2 on the surface of ZrMnFe(110) were investigated using the first-principles calculation method in this paper. The results indicate that the vacancy Hollow 1 composed of 4Zr1Fe on the surface of ZrMnFe(110) is the best adsorption site for the N-2 molecule and N atom, and the adsorption energies are 10.215 eV and 6.057 eV, respectively. Electron structure analysis indicates that the N-2 molecule and N atoms adsorbed mainly interact with Zr atoms on the surface. The transition state calculation shows that the maximum energy barriers to be overcome for the N-2 molecule and N atom on the ZrMnFe(110) surface were 1.129 eV and 0.766 eV, respectively. This study provides fundamental insight into the nitriding mechanism of nitrogen molecules in ZrMnFe.

Automated summary

This paper investigates the adsorption, dissociation, and penetration processes of N-2 on the surface of ZrMnFe(110) using the first-principles calculation method. The results show that a vacancy Hollow 1 composed of 4Zr1Fe on the surface of ZrMnFe(110) is the most favorable adsorption site for N-2 molecule and N atom, with adsorption energies of 10.215 eV and 6.057 eV, respectively. Electron structure analysis reveals that the adsorbed N-2 molecule and N atoms mainly interact with Zr atoms on the surface. Transition state calculations indicate that the maximum energy barriers for the N-2 molecule and N atom on the ZrMnFe(110) surface are 1.129 eV and 0.766 eV, respectively. This study provides fundamental insights into the nitriding mechanism of nitrogen molecules in ZrMnFe.