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

Hydrogen boride (HB) sheet is a newly developed two-dimensional boron-based nanosheet. 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.

氢化硼（HB）薄片作为一种新近开发的二维硼基纳米片，其潜在电子与催化应用备受关注。为了评估其在常见物质中的化学稳定性，至关重要。本研究旨在探讨其在水中的稳定性，水作为环境中常见物质，在多种应用场合中均有涉及。针对HB薄片边缘，本研究采用纳米带模型来观察水与边缘的相互作用。本记录包含了通过第一性原理计算优化的晶体结构，这些结构被用于分析水与HB薄片之间的性质与相互作用。此外，还提供了系统计算的输入文件，以促进研究结果的可重复性。