In:
International Journal of Modern Physics B, World Scientific Pub Co Pte Ltd, Vol. 36, No. 23 ( 2022-09-20)
Abstract:
In this paper, the hydrogen storage performance of Sc (Ti, Li)-modified [Formula: see text]-graphene ([Formula: see text] -g) is investigated by density functional theory (DFT). Sc and Ti can be stably adsorbed on [Formula: see text]-g with the binding energies of 4.78 eV and 4.83 eV, respectively. Li atoms can also be stably absorbed on B-doped [Formula: see text] -g with the binding energy of 2.51 eV. In addition, Sc and Ti atoms attached on [Formula: see text]-g can adsorb up to ten and eight hydrogen molecules, and the hydrogen gravimetric storage capacity reaches 7.93 wt.% and 6.20 wt.%, respectively. Li atoms attached on B-doped [Formula: see text] -g can adsorb up to eight hydrogen molecules with the hydrogen gravimetric storage capacity 9.32 wt.%, all meeting DOE standards. On the whole, Bader charge analysis shows that the charge is transferred from C atoms to H atoms, which is more conducive to hydrogen adsorption. All the researches prove that the Sc, Ti-decorated [Formula: see text]-g and Li-decorated B-doped [Formula: see text] -g are potential hydrogen storage materials.
Type of Medium:
Online Resource
ISSN:
0217-9792
,
1793-6578
DOI:
10.1142/S0217979222501442
Language:
English
Publisher:
World Scientific Pub Co Pte Ltd
Publication Date:
2022
Permalink