Unusual metallic microporous boron nitride networks

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

Research output: Contribution to journalArticle

48 Citations (Scopus)

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

Boron nitride
boron nitrides
Adsorption
adsorption
Zeolites
Boron
Nanosheets
temperature control
stems
Temperature control
Spectrum analysis
Particle swarm optimization (PSO)
cleaning
metallicity
Density functional theory
spectrum analysis
Molecular dynamics
Cleaning
boron
molecular dynamics

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

Unusual metallic microporous boron nitride networks. / Dai, Jun; Wu, Xiaojun; Yang, Jinlong; Zeng, Xiao C.

In: Journal of Physical Chemistry Letters, Vol. 4, No. 20, 17.10.2013, p. 3484-3488.

Research output: Contribution to journalArticle

Dai, Jun ; Wu, Xiaojun ; Yang, Jinlong ; Zeng, Xiao C. / Unusual metallic microporous boron nitride networks. In: Journal of Physical Chemistry Letters. 2013 ; Vol. 4, No. 20. pp. 3484-3488.
@article{7b3e8387496142ffbb39a4810420f13f,
title = "Unusual metallic microporous boron nitride networks",
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).",
keywords = "anisotropic metallicity, global structure search, large surface areas, metallic boron nitride network",
author = "Jun Dai and Xiaojun Wu and Jinlong Yang and Zeng, {Xiao C}",
year = "2013",
month = "10",
day = "17",
doi = "10.1021/jz4018877",
language = "English (US)",
volume = "4",
pages = "3484--3488",
journal = "Journal of Physical Chemistry Letters",
issn = "1948-7185",
publisher = "American Chemical Society",
number = "20",

}

TY - JOUR

T1 - Unusual metallic microporous boron nitride networks

AU - Dai, Jun

AU - Wu, Xiaojun

AU - Yang, Jinlong

AU - Zeng, Xiao C

PY - 2013/10/17

Y1 - 2013/10/17

N2 - 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).

AB - 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).

KW - anisotropic metallicity

KW - global structure search

KW - large surface areas

KW - metallic boron nitride network

UR - http://www.scopus.com/inward/record.url?scp=84886017142&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84886017142&partnerID=8YFLogxK

U2 - 10.1021/jz4018877

DO - 10.1021/jz4018877

M3 - Article

VL - 4

SP - 3484

EP - 3488

JO - Journal of Physical Chemistry Letters

JF - Journal of Physical Chemistry Letters

SN - 1948-7185

IS - 20

ER -