Hydrogen boride nanotubes and their C, N, O decoration and do** 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 …

[HTML][HTML] Hydrogen dynamics on defective monolayer graphene

CP Herrero, JA Vergés, R Ramirez - Chemical Physics, 2022 - Elsevier
The hydrogen dynamics on a graphene sheet is studied in the presence of carbon
vacancies. We analyze the motion of atomic H by means of molecular dynamics (MD) …

Theoretical study of the formation of C18H and C18H2 molecules by low energy irradiation with atomic and molecular hydrogen

FJ Domínguez-Gutiérrez, C Martínez-Flores… - Radiation Physics and …, 2021 - Elsevier
We study the formation of C 18 H and C 18 H 2 by irradiating a cyclo [18] carbon molecule
with atomic and molecular hydrogen at impact energy, E, in the range of 0.5–25 eV. We …

Boron nanomaterials and small molecules adsorption

N Ploysongsri - 2021 - digital.car.chula.ac.th
The adsorption abilities of hydrogen boride nanotubes and nanosheet were studied. The
adsorption of H2, H2O, NH3 and CH4 on the most stable armchair and zigzag hydrogen …