Modeling hydrogen storage in boron-substituted graphene decorated with potassium metal atoms
Date
2015Author
Tokarev, Andrey
Bessarabov, Dmitri G.
Avdeenkov, Alexander V.
Langmi, Henrietta
Metadata
Show full item recordAbstract
Boron-substituted graphene decorated with potassium metal atoms was considered as a novel material for hydrogen
storage. Density functional theory calculations were used to model key properties of the material, such as geometry,
hydrogen packing, and hydrogen adsorption energy. We found that the new material has extremely high hydrogen
storage capacity: 22.5wt%. It is explained by high-density packing of hydrogen molecules into hydrogen layers with
specific geometry. In turn, such geometry is determined by the composition and topology of the material
URI
http://hdl.handle.net/10394/18268http://dx.doi.org/10.1002/er.3268
http://onlinelibrary.wiley.com/doi/10.1002/er.3268/full
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- Faculty of Engineering [1122]