Two-dimensional (2D)
boron-based materials are receiving much attention
as H
2
storage media due to the low atomic mass of boron
and the stability of decorating alkali metals on the surface, which
enhance interactions with H
2
. This work investigates the
suitability of Li, Na, and K decorations on 2D honeycomb borophene
oxide (B
2
O) for H
2
storage, using dispersion
corrected density functional theory (DFT-D2). A high theoretical gravimetric
density of 8.3 wt % H
2
is achieved for the Li-decorated
B
2
O structure. At saturation, each Li binds to two H
2
with an average binding energy of −0.24 eV/H
2
. Born–Oppenheimer molecular dynamics simulations at temperatures
of 100, 300, and 500 K demonstrate the stability of the Li-decorated
structure and the H
2
desorption behavior at different temperatures.
Our findings indicate that Li-decorated 2D B
2
O is a promising
material for reversible H
2
storage and recommend experimental
investigation of 2D B
2
O as a potential H
2
storage
medium.