| CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
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Aggregation Behavior of Metal-Ethylene Complexes and Its Effect on Hydrogen Storage Capacity |
| WANG Xiao-Xiong1, LI Hong-Nian2, YAO Chang-Hong3 |
| 1College of Science, Nanjing University of Science and Technology, Nanjing 2100942Department of Physics, Zhejiang University, Hangzhou 3100273Department of Physics, Nanjing University, Nanjing 210093 |
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| Cite this article: |
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WANG Xiao-Xiong, LI Hong-Nian, YAO Chang-Hong 2010 Chin. Phys. Lett. 27 026803 |
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Abstract The aggregation of Li, Ti decorated ethylene molecules and its effect on hydrogen storage capacity have been thoroughly studied using a first-principles calculation. The results indicate that the aggregation of C2H4-metal complexes substantially impacts on the hydrogen storage capacity. The aggregation of C2H4-Li reduces the hydrogen storage capacity greatly and makes the hydrogen storage capacity of C2H4-Li complexes hardly meet the demands of the U.S. DOE. The C2H4Ti2 dimers can uptake hydrogen as much as 10 wt%, which suggests that the C2H4Ti2 dimer can be a promising candidate for practical applications.
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| Keywords:
68.43.Bc
71.15.Nc
73.22.-f
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Received: 03 July 2009
Published: 08 February 2010
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| PACS: |
68.43.Bc
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(Ab initio calculations of adsorbate structure and reactions)
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71.15.Nc
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(Total energy and cohesive energy calculations)
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73.22.-f
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(Electronic structure of nanoscale materials and related systems)
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