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Modeling hydrogen storage in boron‐substituted graphene decorated with potassium metal atoms
Author(s) -
Tokarev Andrey,
Avdeenkov Alexander V.,
Langmi Henrietta,
Bessarabov Dmitri G.
Publication year - 2014
Publication title -
international journal of energy research
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.808
H-Index - 95
eISSN - 1099-114X
pISSN - 0363-907X
DOI - 10.1002/er.3268
Subject(s) - hydrogen storage , graphene , boron , hydrogen , density functional theory , materials science , metal , adsorption , potassium , inorganic chemistry , molecule , chemical engineering , nanotechnology , topology (electrical circuits) , chemistry , computational chemistry , metallurgy , organic chemistry , engineering , mathematics , combinatorics
Summary 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: 22.5 wt%. 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. Copyright © 2014 John Wiley & Sons, Ltd.