Open AccessHydrogen molecule adsorption on a Ti-doped graphene+ semi-fullerene surface.
Author(s) -
M Canales-Lizaola,
J. S. Arellano,
L. F. Magaña
Publication year - 2019
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/1221/1/012081
Subject(s) - fullerene , adsorption , graphene , molecule , density functional theory , materials science , hydrogen , doping , binding energy , atom (system on chip) , chemical physics , computational chemistry , chemistry , nanotechnology , atomic physics , organic chemistry , physics , optoelectronics , computer science , embedded system
Density functional theory (DFT) was used to study the adsorption of a hydrogen molecule in the system formed by a graphene layer and a Ti doped semi-fullerene. We found that the semi-fullerene is bound to the graphene layer, with one of the hexagonal faces of the former being oriented into the latter, the adsorption energy is -14.97 eV. Afterwards, we found that the Ti atom is chemisorbed into the semi-fullerene, with an energy of -8.4 eV. Finally, we studied the interaction between the hydrogen molecule and the combined system, finding that the H 2 is adsorbed by the system with an adsorption energy of -1.41 eV.