Packing high-energy together: Binding the power of pentazolate and high-valence metals with strong bonds
| Autor: | Lei Zhao, Maosheng Miao, Yonghao Zheng, Wencai Yi, Xin Chen, Xiaobing Liu |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
High energy
Materials science 02 engineering and technology Crystal structure 010402 general chemistry 01 natural sciences Ion Metal Metastability Petazolate lcsh:TA401-492 General Materials Science Valence (chemistry) Mechanical Engineering High valence metals 021001 nanoscience & nanotechnology Environmentally friendly 0104 chemical sciences Constrained structure search Mechanics of Materials Chemical physics visual_art visual_art.visual_art_medium lcsh:Materials of engineering and construction. Mechanics of materials 0210 nano-technology High energetic density materials Ambient pressure |
| Zdroj: | Materials & Design, Vol 193, Iss, Pp 108820-(2020) |
| ISSN: | 0264-1275 |
| DOI: | 10.1016/j.matdes.2020.108820 |
| Popis: | Stabilizing pentazolate anion in solid compounds is a challenging and important approach toward making environmentally friendly high energy density materials. Using a constrained crystal structure search method and rigorous bond analysis, we predicted the metastable structures of Al (N5)3 and Mg(N5)2. In contrast to common wisdom, our work demonstrates that metals, especially the multivalent metals such as Al and Mg, can stabilize pentazolate anions by forming strong metal-N bonds. Both compounds are metastable at ambient pressure and temperatures as high as 600 K. The multivalent metals not only stabilize the pentazolate anions but also greatly enhance the energy density. The decomposition of Al(N5)3 or Mg(N5)2 can release an energy of 4.61 kJ/g or 3.10 kJ/g, respectively, making them promising candidates as high energy density materials. |
| Databáze: | OpenAIRE |
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