First principles study on defectives BN nanotubes for water splitting and hydrogen storage

作者：Bevilacqua Andressa C; Rupp Caroline J; Baierle Rogerio J^*

来源：Chemical Physics Letters, 2016, 653: 161-166.

DOI：10.1016/j.cplett.2016.04.093

• BN nanotubes
• Water splitting
• Hydrogen storage

First principles calculations within the spin polarized density functional approximation have been addressed to investigate the energetic stability, electronic and optical properties of defective BN nanotubes. Our results show that the presence of carbon impurities interacting with vacancies gives rise to defective electronic levels inside the nanotube band gap. By calculating the absorbance index, we have obtained a strong inter-band optical absorption in the visible region (around 2.1 eV) showing that defective BN nanotubes could be an efficient catalytic semiconductor material to be used within solar energy for water splitting. In addition, we observe that the adsorption energy for one and two H-2 molecules on the defective surface is in the desired window for the system to be useful as a hydrogen storage medium.

• 出版日期2016-6-1