Boron-Rich Boron Nitride Nanotubes as Highly Selective Adsorbents for Selected Diatomic Air Pollutants: A DFT Study

Hyeonhu Bae, Tanveer Hussain, Heechol Choi, Hoonkyung Lee

Research output: Contribution to journalArticlepeer-review

9 Citations (Scopus)

Abstract

Boron-rich boron nitride nanotubes (B-N-BNNTs), which have boron antisite defects (B-N), adsorb gas molecules more favorably as compared to their pristine counterparts because of the localized states of antisites. Using computational chemistry methods, the structural, adsorptive, and electronic properties of selected diatomic air pollutants (CO, NO, and SO) on B-N-BNNT (8,0), with a particular focus on the antisites, are investigated. It is found that CO adsorbs on B-N with 180 degrees angle (angle BNCO) while NO and SO adsorb with 142 degrees angle (angle BNNO) and 116 degrees angle (angle BNSO), respectively. This difference is ascribed to the repulsive interaction originated from lone pair electrons on N and S. Adsorption energy of CO, NO, and SO molecules dominates over that of O-2 and N-2 and is independent of their radii of B-N-BNNTs. The practical capacity of these pollutant molecules is calculated to be approximate to 5 mmol g(-1) (14 wt%) under ambient conditions. Therefore, our results show that B-N-BNNT can be used as a highly selective adsorbent for diatomic air pollutants. B-N-BNNT as sensing materials in terms of change in bandgap and work function through the adsorption is also discussed.
Original languageEnglish
Article number2100409
Number of pages11
JournalAdvanced Theory And Simulations
Volume5
Issue number4
DOIs
Publication statusPublished - Apr 2022

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