Inter-layer hydrogen recombination from hydrogen boride nanosheets elucidated by isotope labeling

Deuterium boride (DB) nanosheets were synthesized through ion exchange, and their Fourier-transform infrared absorption spectra showed isotope effects with a shift in the B-H stretching mode. Temperature-programmed desorption (TPD) experiments indicated that hydrogen release from DB and HB nanosheets primarily results from inter-layer hydrogen recombination at lower temperatures, with intra-layer recombination occurring at higher temperatures. This repository contains supplementary data related to the computational findings presented in the accompanying publication. The goal of sharing these data files is to enhance result transparency and support better reproducibility.

通过离子交换法合成的氘化硼 (DB) 纳米片，其傅里叶变换红外吸收光谱显示存在同位素效应，并在 B-H 拉伸模式中发生位移。温度程序脱附 (TPD) 实验表明，从 DB 和 HB 纳米片中释放的氢气主要源于低温下的层间氢重组，而层内重组则发生在较高温度。本存储库包含与随附出版物中呈现的计算发现相关的补充数据。共享这些数据文件的目标在于提高结果透明度并支持更好的可重复性。