Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 77, Issue -, Pages 31-34Publisher
ELSEVIER
DOI: 10.1016/j.commatsci.2013.03.043
Keywords
Hydrogen storage; Lithium storage; Binding energy
Categories
Funding
- NSF of China [11104072]
- College Young Backbone Teacher Foundation of Henan Province [2010GGJS-123]
- Research Project of Basic and Cutting-edge Technology of Henan Province [112300410261]
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First-principles calculations are carried out to explore the possibility of using Li-decorated B-24 clusters for storage of lithium and molecular hydrogen. With nine lithium atoms adsorbed on B-24, the specific capacity reaches up to 749.1 mA h/g, which is much higher than that of conventional graphite-based electrode materials. The results also show that Li-decorated B-24 clusters have considerable potential as promising high-capacity hydrogen storage materials. Through the polarization mechanism, each Li atom can catch two H-2 molecules leading to a H-2 storage capacity of about 9.24 wt%. (c) 2013 Elsevier B.V. All rights reserved.
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