Journal
CHEMPHYSCHEM
Volume 16, Issue 3, Pages 634-639Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.201402696
Keywords
energy materials; first principles calculations; functionalization; hydrogen storage; lithium
Funding
- Carl Tryggers Stiftelse for Vetenskaplig Forskning (CTS)
- Swedish Research Council (VR)
- Swedish Energy Agency
- Leading Foreign Research Institute Recruitment Program through the National Research Foundation of Korea(NRF) - Ministry of Education, Science and Technology(MEST) [2014-039452]
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The decoration of a BC3 monolayer with the polylithiated molecules CLi4 and OLi2 has been extensively investigated to study the hydrogen-storage efficiency of the materials by first principles electronic structure calculations. The binding energies of both lithiated species with the BC3 substrate are much higher than their respective cohesive energies, which confirms the stability of the doped systems. A significant positive charge on the Li atom in each of the dopants facilitates the adsorption of multiple H-2 molecules under the influence of electrostatic and van der Waals interactions. We observe a high H-2-storage capacity of 11.88 and 8.70 wt% for the BC3-CLi4 and BC3-OLi2 systems, respectively, making them promising candidates as efficient energy-storage systems.
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