Two metallic zeolite-like microporous
BN crystals with all-sp2 bonding networks are predicted
from an unbiased structure
search based on the particle-swarm optimization (PSO) algorithm in
combination with first-principles density functional theory (DFT)
calculations. The stabilities of both microporous structures are confirmed
via the phonon spectrum analysis and Born–Oppenheimer molecular
dynamics simulations with temperature control at 1000 K. The unusual
metallicity for the microporous BN allotropes stems from the delocalized
p electrons along the axial direction of the micropores. Both microporous
BN structures entail large surface areas, ranging from 3200 to 3400
m2/g. Moreover, the microporous BN structures show a preference
toward organic molecule adsorption (e.g., the computed adsorption
energy for CH3CH2OH is much more negative than
that of H2O). This preferential adsorption can be exploited
for water cleaning, as demonstrated recently using porous boron BN
nanosheets (Nat. Commun. 2013, 4, 1777).