Journal
JOURNAL OF APPLIED PHYSICS
Volume 116, Issue 17, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4900435
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Funding
- National Natural Science Foundation of China [51302097]
- Fundamental Research Funds for the Central Universities [HUST 2012QN151]
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The geometric stability and hydrogen storage capacity of Li decorated oxidized gamma-graphyne are studied based on the first-principles calculations. It is found that oxygen atoms trend to bond with acetylenic carbons and form C-O double bonds on both sides of graphyne. The binding energy of single Li atom on oxidized graphyne is 3.29 eV, owning to the strong interaction between Li atom and O atom. Meanwhile, the dispersion of Li is stable even under a relatively high density. One attached Li atom can at least adsorb six hydrogen molecules around. Benefitting from the porous structure of graphyne and the high attached Li density, a maximum hydrogen storage density 12.03 wt. % is achieved with four Li atoms in graphyne cell. The corresponding average binding energy is 0.24 eV/H-2, which is suitable for reversible storage. These results indicate that Li decorated graphyne can serve as a promising hydrogen storage material. (C) 2014 AIP Publishing LLC.
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