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
N Ploysongsri, V Vchirawongkwin, V Ruangpornvisuti - Vacuum, 2021 - Elsevier
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 H 2, NH 3, H 2 O, and CH 4 on the surfaces, their adsorption …
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 H 2, NH 3, H 2 O, and CH 4 on the surfaces, their adsorption …
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