Interplay of hydrogen boride sheets with water: An insight into edge stability

To explore its potential in electronic and catalytic applications, it's crucial to assess its chemical stability with common substances. In this study, we examine its stability in water, a substance frequently encountered in ambient conditions and various applications.

Focusing on the HB sheet's edge, we utilized a nanoribbon model to observe water-edge interactions. This record includes the crystal structures optimized through first-principles calculations, which were used to analyze the properties and interactions between water and the HB sheet. Additionally, input files for system calculations are provided to facilitate reproducibility of the study's results.