Oxygen adsorption characteristics on hybrid carbon and boron-nitride nanotubes
Copyright © 2014 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 35(2014), 14 vom: 30. Mai, Seite 1058-63 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
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2014
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article adsorption boron-nitride nanotubes carbon nanotubes density functional theory gas sensor oxygen |
| Zusammenfassung: | Copyright © 2014 Wiley Periodicals, Inc. In this work, first-principles density functional theory (DFT) is used to predict oxygen adsorption on two types of hybrid carbon and boron-nitride nanotubes (CBNNTs), zigzag (8,0), and armchair (6,6). Although the chemisorption of O2 on CBNNT(6,6) is calculated to be a thermodynamically unfavorable process, the binding of O2 on CBNNT(8,0) is found to be an exothermic process and can form both chemisorbed and physisorbed complexes. The CBNNT(8,0) has very different O2 adsorption properties compared with pristine carbon nanotubes (CNTs) and boron-nitride nanotube (BNNTs). For example, O2 chemisorption is significantly enhanced on CBNNTs, and O2 physisorption complexes also show stronger binding, as compared to pristine CNTs or BNNTs. Furthermore, it is found that the O2 adsorption is able to increase the conductivity of CBNNTs. Overall, these properties suggest that the CBNNT hybrid nanotubes may be useful as a gas sensor or as a catalyst for the oxygen reduction reaction |
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| Beschreibung: | Date Completed 13.04.2015 Date Revised 22.04.2014 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.23589 |