Covalent Functionalization of Boron Nitride Nanotubes via Reduction Chemistry

Abstract

Access and use of this website and the material on it are subject to the Terms and Conditions set forth at Covalent functionalization of boron nitride nanotubes via reduction chemistry Shin, Homin; Guan, Jingwen; Zgierski, Marek Z.; Kim, Keun S.; Kingston, Christopher T.; Simard, Benoit http://nparc.cisti-icist.nrc-cnrc.gc.ca/npsi/jsp/nparc_cp.jsp?lang=fr L'accès à ce site Web et l'utilisation de son contenu sont assujettis aux conditions présentées dans le site LISEZ CES CONDITIONS ATTENTIVEMENT AVANT D'UTILISER CE SITE WEB. NRC Publications Record / Notice d'Archives des publications de CNRC:http://nparc.cisti-icist.nrc-cnrc.gc.ca/npsi/ctrl?action=rtdoc&an=21277400&lang=en http://nparc.cisti-icist.nrc-cnrc.gc.ca/npsi/ctrl?action=rtdoc&an=21277400&lang=fr READ THESE TERMS AND CONDITIONS CAREFULLY BEFORE USING THIS WEBSITE.http://nparc.cisti-icist.nrc-cnrc.gc.ca/npsi/jsp/nparc_cp.jsp?lang=en Vous avez des questions? Nous pouvons vous aider. Pour communiquer directement avec un auteur, consultez la première page de la revue dans laquelle son article a été publié afin de trouver ses coordonnées. Si vous n'arrivez pas à les repérer, communiquez avec nous à PublicationsArchive-ArchivesPublications@nrc-cnrc.gc.ca. Questions?Contact the NRC Publications Archive team at PublicationsArchive-ArchivesPublications@nrc-cnrc.gc.ca. If you wish to email the authors directly, please see the first page of the publication for their contact information. NRC Publications Archive Archives des publications du CNRCThis publication could be one of several versions: author's original, accepted manuscript or the publisher's version. / La version de cette publication peut être l'une des suivantes : la version prépublication de l'auteur, la version acceptée du manuscrit ou la version de l'éditeur. For the publisher's version, please access the DOI link below./ Pour consulter la version de l'éditeur, utilisez le lien DOI ci-dessous.http://doi.org/10.1021/acsnano.5b06523 ACS Nano, 9, 12, pp. 12573-12582, 2015-11-18 B oron nitride nanotubes (BNNTs) consist of seamless cylinders of alternating boron and nitrogen atoms in a hexagonal BN bonding network. 1,2 Since their first synthesis in 1995, 1 BNNTs have been considered as revolutionary materials due to their unique properties, which are as compelling as those of carbon nanotubes (CNTs). Despite their structural similarity to CNTs, BNNTs also exhibit a range of physical and chemical properties distinct from CNTs, which are mainly attributed to the partial ionic bonding character of BN. For example, the mixed ionic and covalent bonding nature of BNNTs results in their wide band gaps, around 6.0 eV independent of diameter and chirality. Figure 1 illustrates the calculated valence electron density distribution of a (6,6) CNT and BNNT. The valence charges of a CNT are equally distributed around C atoms, indicating a strong covalent CÀC bond network as well as the delocalized electrons, while the bonding electrons of BNNT are more concentrated around N atoms with an asymmetric charge distribu...

Adsorption of NO2, HCN, HCHO and CO on pristine and amine functionalized boron nitride nanotubes by self-consistent charge density functional tight-binding method

“…The result suggests that the covalent bond between the boron atom of BNNT and nitrogen atom of NH 2 molecule (bond length of 1.591 Å) is strong. This structural deformation is mainly due to the change in the local hybridization of the boron atom from sp 2 to sp 3 orbitals [22,33,62]. However, the overall structure of the nanotube after functionalization seems to be almost unchanged.…”

“…Since boron nitride nanotubes (BNNTs) were first theoretically investigated in 1994 [1], they have attracted great attention both theoretical and experimental studies for different applications including gas sensors [2][3][4][5][6], drug delivery [7][8][9], gas storage [10][11][12][13][14][15][16][17][18] etc. The structures of BNNTs are similar to carbon nanotubes (CNTs) [2,3] that exhibit remarkably electronic and mechanical properties, chemical stability [19,20] and high thermal conductivity [21,22]. The electronic properties of BNNTs are independent on their diameters and chirality [1,2,22].…”

“…The structures of BNNTs are similar to carbon nanotubes (CNTs) [2,3] that exhibit remarkably electronic and mechanical properties, chemical stability [19,20] and high thermal conductivity [21,22]. The electronic properties of BNNTs are independent on their diameters and chirality [1,2,22]. Because of their uniquely electronic properties, BNNTs based gas sensors have been intensively theoretically studied for normal/toxic gas detection such as carbon monoxide (CO) [5,23,24], nitrogen dioxide (NO 2 ) [25,26], hydrogen cyanide (HCN) [3,4,27], hydrogen gas (H 2 ) [28], oxygen (O 2 ) [29], and formaldehyde (HCHO) [2,30].…”

“…[3,31]. Also, previous theoretical studies showed that the interaction between gas molecules and BNNTs doped with metals at boron atoms was stronger than N atom of the nanotubes [3,32].Covalent/noncovalent functionalization on BNNT surfaces can improve the electronic properties of BNNTs for gas sensor applications [22,[33][34][35]. The previous studies reported that the band structures of BNNTs may be changed by chemical functionalization [36,37].…”

“…Covalent/noncovalent functionalization on BNNT surfaces can improve the electronic properties of BNNTs for gas sensor applications [22,[33][34][35]. The previous studies reported that the band structures of BNNTs may be changed by chemical functionalization [36,37].…”