Scandium Decoration of Boron Doped Porous Graphene for High-Capacity Hydrogen Storage.
B doped Sc modified PG
first principles
hydrogen storage
porous graphene
Journal
Molecules (Basel, Switzerland)
ISSN: 1420-3049
Titre abrégé: Molecules
Pays: Switzerland
ID NLM: 100964009
Informations de publication
Date de publication:
27 Jun 2019
27 Jun 2019
Historique:
received:
10
05
2019
revised:
24
06
2019
accepted:
25
06
2019
entrez:
30
6
2019
pubmed:
30
6
2019
medline:
18
12
2019
Statut:
epublish
Résumé
The hydrogen storage properties of the Scandium (Sc) atom modified Boron (B) doped porous graphene (PG) system were studied based on the density functional theory (DFT). For a single Sc atom, the most stable adsorption position on B-PG is the boron-carbon hexagon center after doping with the B atom. The corresponding adsorption energy of Sc atoms was -4.004 eV. Meanwhile, five H
Identifiants
pubmed: 31252605
pii: molecules24132382
doi: 10.3390/molecules24132382
pmc: PMC6651430
pii:
doi:
Substances chimiques
Graphite
7782-42-5
Hydrogen
7YNJ3PO35Z
Boron
N9E3X5056Q
Scandium
YUJ4U1EW7R
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Subventions
Organisme : National Natural Science Foundation of China
ID : No. 51562022
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