Ab initio study of hydrogen storage on metal-decorated GeC monolayers
| Autor: | Fernando Salazar, Jun Nakamura, Miguel Cruz-Irisson, Luis A. Pérez, Francisco de Santiago, Álvaro Miranda, A. Trejo, Lucía G. Arellano |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
Materials science
Ab initio Energy Engineering and Power Technology chemistry.chemical_element Germanium 02 engineering and technology 010402 general chemistry 01 natural sciences law.invention Metal Hydrogen storage Adsorption law Monolayer Renewable Energy Sustainability and the Environment Graphene 021001 nanoscience & nanotechnology Condensed Matter Physics 0104 chemical sciences Fuel Technology chemistry Chemical physics visual_art visual_art.visual_art_medium Density functional theory 0210 nano-technology |
| Zdroj: | International Journal of Hydrogen Energy. 46:29261-29271 |
| ISSN: | 0360-3199 |
| DOI: | 10.1016/j.ijhydene.2021.04.135 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Full Text from ScienceDirect