Heteroborospherene decorated with light metal as high capacity hydrogen storage material: Theoretical perspectives

In this work, the hydrogen storage capability in light metal (Na and K) decorated heteroborospherene C4B32 was investigated by using density functional theory (DFT) calculations. Na atoms can strongly bind to C4B32 with the average binding energy of 2.720 eV. The clusters of Na atoms decorated C4B32...

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Published inInternational journal of hydrogen energy Vol. 48; no. 85; pp. 33276 - 33282
Main Authors Liu, Fangming, Liu, Pingping, Zhang, Yafei
Format Journal Article
LanguageEnglish
Published Elsevier Ltd 15.10.2023
Subjects
Adsorption
First principles
Heteroborospherene
Hydrogen storage
Hydrogen storage
First principles
Heteroborospherene
Adsorption
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Summary:In this work, the hydrogen storage capability in light metal (Na and K) decorated heteroborospherene C4B32 was investigated by using density functional theory (DFT) calculations. Na atoms can strongly bind to C4B32 with the average binding energy of 2.720 eV. The clusters of Na atoms decorated C4B32 are observed to be structurally stable even after the adsorption of H2 molecules. Each Na atom can adsorb 6H2 molecules with average adsorption energy of 0.199 eV/H2 yielding gravimetric H2 uptake of 8.99 wt%. However, the average adsorption energy of H2 molecules in K4C4B32 is much less than 0.2 eV. Therefore, Na decorated heteroborospherene C4B32 can act as an effective material for reversible H2 storage. •Na and K atoms bind strongly on C4B32 and do not agglomerate together.•K decorated C4B32 is not suitable for H2 storage due to unqualified adsorption energy.•Na4C4B32 stores 24H2 molecules with average adsorption energy of 0.199 eV/H2.•The desorption temperature of Na4C4B32·(H2)24 is 289 K.
ISSN:0360-3199
1879-3487
DOI:10.1016/j.ijhydene.2023.05.062