TY - JOUR
T1 - Ab initio study of hydrogen storage on metal-decorated GeC monolayers
AU - Arellano, Lucia Guadalupe
AU - De Santiago, Francisco
AU - Miranda, Álvaro
AU - Pérez, Luis Antonio
AU - Salazar, Fernando
AU - Trejo, Alejandro
AU - Nakamura, Jun
AU - Cruz-Irisson, Miguel
N1 - Publisher Copyright:
© 2021 Hydrogen Energy Publications LLC
PY - 2021/8/18
Y1 - 2021/8/18
N2 - Bidimensional nanostructures have been proposed as hydrogen-storage systems owing to their large surface-to-volume ratios. Germanium carbide monolayers (GeC-MLs) can offer attractive opportunities for H2 adsorption compared to graphene. However, this possibility has not been explored in detail. In this work, the adsorption of H2 molecules on GeC-MLs decorated with alkali metal (AM) and alkaline earth metal (AEM) adatoms was investigated using the density functional theory. Results showed that the AM adatoms were chemisorbed on the GeC-ML, whereas AEM adatoms were physisorbed. The H2 molecules presented negligible adsorption energies on the weakly adsorbed AEM adatoms. Conversely, the AM adatoms improved the H2 adsorption, possibly due to a large charge transfer from the adatoms to the GeC-ML. The potassium-decorated GeC-ML exhibited the most optimal H2 storage capacity, adsorbing up to six molecules and with a lower possibility of forming metal clusters than the other studied cases. These results may aid in the development of new efficient hydrogen-storage materials.
AB - Bidimensional nanostructures have been proposed as hydrogen-storage systems owing to their large surface-to-volume ratios. Germanium carbide monolayers (GeC-MLs) can offer attractive opportunities for H2 adsorption compared to graphene. However, this possibility has not been explored in detail. In this work, the adsorption of H2 molecules on GeC-MLs decorated with alkali metal (AM) and alkaline earth metal (AEM) adatoms was investigated using the density functional theory. Results showed that the AM adatoms were chemisorbed on the GeC-ML, whereas AEM adatoms were physisorbed. The H2 molecules presented negligible adsorption energies on the weakly adsorbed AEM adatoms. Conversely, the AM adatoms improved the H2 adsorption, possibly due to a large charge transfer from the adatoms to the GeC-ML. The potassium-decorated GeC-ML exhibited the most optimal H2 storage capacity, adsorbing up to six molecules and with a lower possibility of forming metal clusters than the other studied cases. These results may aid in the development of new efficient hydrogen-storage materials.
KW - 2D materials
KW - Alkali metals
KW - DFT
KW - Germanium carbide
KW - Hydrogen storage
KW - Renewable energy
UR - http://www.scopus.com/inward/record.url?scp=85106288955&partnerID=8YFLogxK
U2 - 10.1016/j.ijhydene.2021.04.135
DO - 10.1016/j.ijhydene.2021.04.135
M3 - Artículo
AN - SCOPUS:85106288955
SN - 0360-3199
VL - 46
SP - 29261
EP - 29271
JO - International Journal of Hydrogen Energy
JF - International Journal of Hydrogen Energy
IS - 57
ER -