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

Abstract

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.