Chemical stability of hydrogen boride nanosheets in water

Hydrogen boride sheet is a recently fabricated boron-based two-dimensional nanosheet. For the interest of using it in electronic and catalytic applications, it is important that it has sufficient chemical stability for common substances. In this case, we investigate its chemical stability in water, a common substance in ambient condition and many applications. The study was done using experimental and first-principles method. This record contains the crystal structures, optimized via first-principles calculations that were used in discussing the various properties and interaction between water and hydrogen boride sheet. Additionally, input files used to calculate for the systems were included to aid in reproducing results of the study.

氢化硼片（Hydrogen boride sheet）是一种新近制备的硼基二维纳米片。鉴于其在电子与催化领域的应用潜力，该材料对常见介质具备足够化学稳定性的特性至关重要。为此，本研究针对其在水——常温环境与众多应用场景中最为常见的介质之一——中的化学稳定性展开探究。本研究结合实验方法与第一性原理（first-principles）计算手段完成。本数据集包含经第一性原理计算优化得到的晶体结构，这些结构用于分析氢化硼片与水之间的各类相互作用及材料自身的多种特性。此外，数据集还附带了用于体系计算的输入文件，以助力本研究结果的复现。