Hydrogen adsorption on calcium, potassium, and magnesium-decorations aluminene using density functional theory
| Autor: | Hui Lin Ong, Dhan Shemaiah Bayasen, Hsin Lin, Nelson B. Arboleda, Melanie David, Al Rey Villagracia |
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| Rok vydání: | 2021 |
| Předmět: |
Materials science
Dopant Hydrogen Renewable Energy Sustainability and the Environment business.industry Inorganic chemistry Energy Engineering and Power Technology Charge density chemistry.chemical_element 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences 0104 chemical sciences Hydrogen storage Fuel Technology Adsorption chemistry Chemisorption Hydrogen economy Density functional theory 0210 nano-technology business |
| Zdroj: | International Journal of Hydrogen Energy. 46:16676-16684 |
| ISSN: | 0360-3199 |
| DOI: | 10.1016/j.ijhydene.2020.11.087 |
| Popis: | A low-cost hydrogen storage with high capacity is still a bottleneck to achieve a hydrogen economy for a sustainable clean fuel cell vehicle. Aluminene has been identified as a potential hydrogen storage material due to its high surface area. In this work, calcium, potassium, and magnesium were introduced at low concentrations as interstitial dopants to planar aluminene to determine its effects on hydrogen adsorption using density functional theory. Results showed that these impurities can easily be chemisorped with absolute binding energies ranging from 0.95 eV to 3.50 eV on the top, bridge, and hollow sites of aluminene in ascending order. This chemisorption is validated by the overlapping of sp orbitals between the dopant atoms and aluminum as shown in the density of states. Electron transfer from the aluminum to the dopant atoms were observed in the charge density difference allowing reactivity of the hydrogen atoms to the dopants. These materials have zero magnetization and remained metallic. Furthermore, hydrogen molecules were physisorped near the dopants with absolute adsorption energies ranging from 23 meV to 81 meV which would be suitable as a storage material near room temperature. Finally, the calculated gravimetric densities show that aluminene with impurities at low concentrations can still be potential hydrogen storage materials. |
| Databáze: | OpenAIRE |
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