TY - JOUR
T1 - Alkali and transition metal atom-functionalized germanene for hydrogen storage
T2 - A DFT investigation
AU - Sosa, Akari Narayama
AU - de Santiago, Francisco
AU - Miranda, Álvaro
AU - Trejo, Alejandro
AU - Salazar, Fernando
AU - Pérez, Luis Antonio
AU - Cruz-Irisson, Miguel
N1 - Publisher Copyright:
© 2020 Hydrogen Energy Publications LLC
PY - 2021/6/3
Y1 - 2021/6/3
N2 - In this work, we have performed density functional theory-based calculations to study the adsorption of H2 molecules on germanene decorated with alkali atoms (AM) and transition metal atoms (TM). The cohesive energy indicates that interaction between AM (TM) atoms and germanene is strong. The values of the adsorption energies of H2 molecules on the AM or TM atoms are in the range physisorption. The K-decorated germanene has the largest storage capacity, being able to bind up to six H2 molecules, whereas the Au and Na atoms adsorbed five and four H2 molecules, respectively. Li and Ag atoms can bind a maximum of three H2 molecules, while Cu-decorated germanene only adsorbed one H2 molecule. Formation energies show that all the studied cases of H2 molecules adsorbed on AM and TM atom-decorated germanene are energetically favorable. These results indicate that decorated germanene can serve as a hydrogen storage system.
AB - In this work, we have performed density functional theory-based calculations to study the adsorption of H2 molecules on germanene decorated with alkali atoms (AM) and transition metal atoms (TM). The cohesive energy indicates that interaction between AM (TM) atoms and germanene is strong. The values of the adsorption energies of H2 molecules on the AM or TM atoms are in the range physisorption. The K-decorated germanene has the largest storage capacity, being able to bind up to six H2 molecules, whereas the Au and Na atoms adsorbed five and four H2 molecules, respectively. Li and Ag atoms can bind a maximum of three H2 molecules, while Cu-decorated germanene only adsorbed one H2 molecule. Formation energies show that all the studied cases of H2 molecules adsorbed on AM and TM atom-decorated germanene are energetically favorable. These results indicate that decorated germanene can serve as a hydrogen storage system.
KW - 2D materials
KW - Decoration
KW - Density functional theory
KW - Germanene
KW - Hydrogen storage
KW - Renewable energy storage
UR - http://www.scopus.com/inward/record.url?scp=85085031382&partnerID=8YFLogxK
U2 - 10.1016/j.ijhydene.2020.04.129
DO - 10.1016/j.ijhydene.2020.04.129
M3 - Artículo
AN - SCOPUS:85085031382
SN - 0360-3199
VL - 46
SP - 20245
EP - 20256
JO - International Journal of Hydrogen Energy
JF - International Journal of Hydrogen Energy
IS - 38
ER -