Hydrogen boride nanotubes and their C, N, O decoration and doping derivatives as materials for hydrogen-containing gases storage and sensing: A SCC–DFTB study

Abstract

Armchair‒like (5,5) and zigzag‒like (10,0) hydrogen boride nanotubes, denoted by (5,5) H‒BNTs and (10,0) H‒BNTs, were studied using the DFTB method. The most stable conformer of (5,5) H‒BNT was more stable than the most stable conformer of (10,0) H‒BNT by 7.88 eV. The most stables of the (5,5) H‒BNTs and (10,0) H‒BNTs, decorated and doped by B neighboring atoms, C, N, and O, were studied on their hydrogen adsorption. The adsorption structures of H2, NH3, H2O, and CH4 on the surfaces, their adsorption energies, and energy gaps were obtained. The O‒ and C- doped (5,5) H‒BNT and O‒, and C-doped (10,0) H‒BNTs could be utilized as hydrogen storage materials. The C‒decorated (10,0) H‒BNT shows the highest adsorption ability for NH3 adsorption, but the C-decorated (5,5) H‒BNT could be exploited as the NH3 sensing material. The N‒decorated (5,5) H‒BNT and (10,0) H‒BNT could be developed as water sensing materials.