CO 2 capture on h -BN sheet with high selectivity controlled by external electric field

Hongyan Guo, Wenhua Zhang, Ning Lu, Zhiwen Zhuo, Xiao Cheng Zeng, Xiaojun Wu, Jinlong Yang

Research output: Contribution to journalArticle

48 Citations (Scopus)

Abstract

Developing highly efficient sorbent materials for CO 2 separation and capture from gas mixture is most important for reducing impact of CO 2 on the environment. On the basis of density functional theory calculations with dispersion correction, we show that hexagonal boron nitride sheet (h-BN), when under an external electric field, can become an effective sorbent for CO 2 capture. In the absent of the electric field, CO 2 molecules are physisorbed on the h-BN sheet. Under the external electric field, the adsorption of CO 2 molecules on h-BN monolayer can be strongly strengthened. Compared to CO 2 , the adsorption of H 2 , N 2 , CH 4 , CO, or H 2 O on h-BN sheet is notably weaker, indicating that the capture of CO 2 on h-BN sheet under the electric field is highly preferred over other gas molecules. The calculated ratio of adsorption rate constant of CO 2 to other gas molecule can be as high as 10 5 . Moreover, the capture of CO 2 molecule on h-BN sheet is reversible; that is, the adsorbed CO 2 can be released by shutting down the applied electric field. This study suggests potential application of h-BN sheet not only for CO 2 capture but also as a gas-storage material with high selectivity. The degree of selectivity can be controlled by an applied external electric field.

Original languageEnglish (US)
Pages (from-to)6912-6917
Number of pages6
JournalJournal of Physical Chemistry C
Volume119
Issue number12
DOIs
StatePublished - Mar 26 2015

Fingerprint

Boron nitride
Carbon Monoxide
selectivity
Electric fields
boron nitrides
electric fields
Molecules
Sorbents
Adsorption
sorbents
molecules
adsorption
Gases
Gas mixtures
Density functional theory
gases
Monolayers
Rate constants
boron nitride
gas mixtures

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

Cite this

CO 2 capture on h -BN sheet with high selectivity controlled by external electric field . / Guo, Hongyan; Zhang, Wenhua; Lu, Ning; Zhuo, Zhiwen; Zeng, Xiao Cheng; Wu, Xiaojun; Yang, Jinlong.

In: Journal of Physical Chemistry C, Vol. 119, No. 12, 26.03.2015, p. 6912-6917.

Research output: Contribution to journalArticle

Guo, Hongyan ; Zhang, Wenhua ; Lu, Ning ; Zhuo, Zhiwen ; Zeng, Xiao Cheng ; Wu, Xiaojun ; Yang, Jinlong. / CO 2 capture on h -BN sheet with high selectivity controlled by external electric field In: Journal of Physical Chemistry C. 2015 ; Vol. 119, No. 12. pp. 6912-6917.
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