A theoretical first principles computational investigation into the potential of aluminum-doped boron nitride nanotubes for hydrogen storage
| Autor: | John F. Trant, Mehdi Noura, Abbas Rahdar, S. Iraj Sadraei, S. Maryamdokht Taimoory, John J. Hayward |
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| Rok vydání: | 2020 |
| Předmět: |
Materials science
Hydrogen partial density of states Energy Engineering and Power Technology chemistry.chemical_element Nanotechnology 02 engineering and technology Carbon nanotube 010402 general chemistry 01 natural sciences 7. Clean energy hydrogen storage law.invention Hydrogen storage chemistry.chemical_compound Physisorption law boron nitride nanotubes aluminum doping Renewable Energy Sustainability and the Environment Doping 021001 nanoscience & nanotechnology Condensed Matter Physics 0104 chemical sciences Chemistry Fuel Technology chemistry Zigzag Boron nitride First principles density functional theory Density functional theory 0210 nano-technology |
| Zdroj: | Chemistry and Biochemistry Publications |
| ISSN: | 0360-3199 |
| DOI: | 10.1016/j.ijhydene.2020.02.053 |
| Popis: | Hydrogen storage remains a largely unsolved problem facing the green energy revolution. One approach is physisorption on very high surface area materials incorporating metal atoms. Boron nitride nanotubes (BNNTs) are a promising material for this application as their behaviour is largely independent of the nanoscopic physical features providing a greater degree of tolerance in their synthesis. Aluminum doping has been shown to be a promising approach for carbon nanotubes but has been underexplored for BNNTs. Using first principles density functional theory, the energetics, electronics and structural impacts of aluminum adsorption to both zigzag and armchair polymorphs of BNNTs was investigated along with their potential capacity to adsorb hydrogen. The fine atomic structural and electronic details of these interactions is discussed. We predicted that in an ideal situation, highly aluminum-doped armchair and zigzag BNNTs could adsorb up to 9.4 and 8.6 wt percent hydrogen, well above the United States Department of Energy targets marking these as promising materials worthy of further study. |
| Databáze: | OpenAIRE |
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