Natural liquid organic hydrogen carrier with low dehydrogenation energy: A first principles study
| Autor: | G. David Lin, Chunguang Tang, Yun Liu, Shunxin Fei |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
Materials science
Hydrogen Renewable Energy Sustainability and the Environment Enthalpy Energy Engineering and Power Technology chemistry.chemical_element 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Standard enthalpy of formation 0104 chemical sciences Hydrogen storage Hydrogen carrier Fuel Technology Chemical engineering chemistry Molecule Dehydrogenation 0210 nano-technology Amaryllidaceae Alkaloids |
| Zdroj: | International Journal of Hydrogen Energy. 45:32089-32097 |
| ISSN: | 0360-3199 |
| Popis: | Liquid organic hydrogen carriers (LOHCs) represent a promising approach for hydrogen storage due to their favorable properties including stability and compatibility with the existing infrastructure. However, fossil-based LOHC molecules are not green or sustainable. Here we examined the possibility of using norbelladine and trisphaeridine, two representative structures of Amaryllidaceae alkaloids, as the LOHCs from the sustainable and renewable sources of natural products. Our first principles thermodynamics calculations reveal low reversibility for the reaction of norbelladine to/from perhydro-norbelladine because of the existence of stabler isomers of perhydro-norbelladine. On the other hand, trisphaeridine is found promising due to its high hydrogen storage capacity (~5.9 wt%) and favorable energetics. Dehydrogenation of perhydro-trisphaeridine has an average standard enthalpy change of ~54 kJ/mol-H2, similar to that of perhydro-N-ethylcarbazole, a typical LOHC known for its low dehydrogenation enthalpy. This work is a first exploration of Amaryllidaceae alkaloids for hydrogen storage and the results demonstrate, more generally, the potential of bio-based molecules as a new sustainable resource for future large-scale hydrogen storage. |
| Databáze: | OpenAIRE |
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