A comparison study of decomposition mechanisms of single-cation and double-cations (Li, Al) ammine borohydrides
| Autor: | Xiaowei Chen, Guanglin Xia, Hongsheng He, Weidong Zou, Renquan Li, Xuebin Yu |
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| Rok vydání: | 2017 |
| Předmět: |
Diffusion barrier
Renewable Energy Sustainability and the Environment Chemistry Diffusion Energy Engineering and Power Technology 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Decomposition 0104 chemical sciences Ammonia chemistry.chemical_compound Fuel Technology Computational chemistry Vacancy defect Comparison study Physical chemistry Dehydrogenation Density functional theory 0210 nano-technology |
| Zdroj: | International Journal of Hydrogen Energy. 42:24861-24867 |
| ISSN: | 0360-3199 |
| DOI: | 10.1016/j.ijhydene.2017.08.100 |
| Popis: | The decomposition mechanisms of [Li(NH 3 )][BH 4 ], [Al(NH 3 ) 6 ][BH 4 ] 3 and [Al(NH 3 ) 6 ][Li 2 (BH 4 ) 5 ] were investigated using Density functional theory (DFT) calculation. The calculated results show that [Li(NH 3 )][BH 4 ] has low NH 3 vacancy formation energy and diffusion barrier, therefore ammonia would easily release at relatively low temperature. Both [Al(NH 3 ) 6 ][BH 4 ] 3 and [Al(NH 3 ) 6 ][Li 2 (BH 4 ) 5 ] show relatively high NH 3 vacancy formation energies and diffusion barriers, which avoid ammonia release at low temperature. In addition, the calculated H 2 formation energy barriers, i.e., [Al(NH 3 ) 6 ][Li 2 (BH 4 ) 5 ] 3 ) 6 ][BH 4 ] 3 3 )][BH 4 ], are in agreement with the tendency of dehydrogenation temperatures determined experimentally. The incorporation of [BH 4 ] − into [Al(NH 3 ) 6 ][BH 4 ] 3 play an important role in decreasing the dehydrogenation temperature and improving the hydrogen purity of [Al(NH 3 ) 6 ][Li 2 (BH 4 ) 5 ]. |
| Databáze: | OpenAIRE |
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