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Li-Na ternary amidoborane for hydrogen storage: experimental and first-principles study
Wen Li1, Ling Miao, Ralph H Scheicher
1Dalian Institute of Chemical Physics, Chinese Academy of Sciences, 116023, PR China.
Dalton Transactions (Cambridge, England : 2003)
|January 20, 2012
Summary
A novel Li-Na ternary amidoborane exhibits enhanced dehydrogenation properties. This mixed-cation material, Na[Li(NH(2)BH(3))(2)], offers improved performance over single-cation variants for hydrogen storage applications.
Area of Science:
- Materials Science
- Inorganic Chemistry
- Hydrogen Storage
Background:
- Amidoboranes are promising materials for hydrogen storage.
- Single-cation amidoboranes like LiNH(2)BH(3) and NaNH(2)BH(3) have limitations in dehydrogenation performance.
- Ternary mixed-cation amidoboranes offer potential for improved properties.
Purpose of the Study:
- To synthesize and characterize a Li-Na ternary amidoborane.
- To investigate the dehydrogenation mechanisms of Na[Li(NH(2)BH(3))(2)].
- To theoretically explore the stability and properties of Li(1-x)Na(x)(NH(2)BH(3)) across various compositions.
Main Methods:
- Synthesis of Li-Na ternary amidoborane via blending and recrystallization.
- First-principles calculations to study material properties.
- Special quasirandom structure (SQS) method for theoretical modeling of mixed-cation systems.
Main Results:
- The Li-Na ternary amidoborane, Na[Li(NH(2)BH(3))(2)], was successfully synthesized.
- Improved dehydrogenation performance was observed compared to single-cation amidoboranes.
- Thermodynamic, electronic, and phononic properties were calculated to elucidate dehydrogenation mechanisms.
Conclusions:
- The Li-Na ternary amidoborane demonstrates enhanced hydrogen release capabilities.
- Theoretical investigations support the potential of mixed-cation amidoboranes for advanced hydrogen storage.
- Understanding the properties of Na[Li(NH(2)BH(3))(2)] provides insights into optimizing dehydrogenation pathways.
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