Investigating nitrogen molecule adsorption on borophene surface using reactive molecular dynamics simulation

Abstract

This study explores the chemical adsorption mechanism of nitrogen molecules on the borophene surface at temperatures of 300 K, 500 K, 700 K, and 900 K. The adsorption process consists of three steps. Initially, a bond forms between a nitrogen atom and a boron atom. Subsequently, the angle between the nitrogen molecule and the boron atom changes, leading to various potential energy states and transition states. Finally, a second bond forms with another nitrogen atom, occurring after a key transition state where multiple bonds exist. By analyzing potential energy changes, and atomic distances, we elucidate the adsorption mechanism and atomic placements during transition states. To the best of our knowledge, this is the first theoretical investigation of N₂ adsorption on a borophene surface. Moreover, our findings reveal a temperature-dependent reaction pathway, with distinct adsorption mechanisms observed at higher temperatures. Notably, the mechanism evolves with temperature, revealing that products formed at 900 K are more stable.