Unusual metallic microporous boron nitride networks

Jun Dai, Xiaojun Wu, Jinlong Yang, Xiao Cheng Zeng

Research output: Contribution to journalArticle

49 Scopus citations

Abstract

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 H 2O). This preferential adsorption can be exploited for water cleaning, as demonstrated recently using porous boron BN nanosheets (Nat. Commun. 2013, 4, 1777).

Original languageEnglish (US)
Pages (from-to)3484-3488
Number of pages5
JournalJournal of Physical Chemistry Letters
Volume4
Issue number20
DOIs
StatePublished - Oct 17 2013

    Fingerprint

Keywords

  • anisotropic metallicity
  • global structure search
  • large surface areas
  • metallic boron nitride network

ASJC Scopus subject areas

  • Materials Science(all)
  • Physical and Theoretical Chemistry

Cite this