Hydrogen Adsorption on Carbon-Doped Boron Nitride Nanotube

Baierle, R. J.; Piquini, Paulo; Schmidt, T. M.; Fazzio, A.

doi:10.1021/jp061587s

Cited by 106 publications

(44 citation statements)

References 27 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…For the C B -doped (8, 0) BNNT, the C impurity introduces two levels into the band gap ( Fig. 7a): the spin-up level is deep inside the band gap, while the spin-down level is 0.841 eV above the bottom of the conduction band, which is in agreement with previous studies [32,33]. The local density of states (LDOS) in Fig.…”

Section: The Formation Of Trans-polyacetylene On Carbon-doped Bnntssupporting

confidence: 89%

Can trans-polyacetylene be formed on single-walled carbon-doped boron nitride nanotubes?

et al. 2012

View full text Add to dashboard Cite

Recently, the grafting of polymer chains onto nanotubes has attracted increasing attention as it can potentially be used to enhance the solubility of nanotubes and in the development of novel nanotube-based devices. In this article, based on density functional theory (DFT) calculations, we report the formation of trans-polyacetylene on single-walled carbon-doped boron nitride nanotubes (BNNTs) through their adsorption of a series of C(2)H(2) molecules. The results show that, rather than through [2 + 2] cycloaddition, an individualmolecule would preferentially attach to a carbon-doped BNNT via "carbon attack" (i.e., a carbon in the C(2)H(2) attacks a site on the BNNT). The adsorption energy gradually decreases with increasing tube diameter. The free radical of the carbon-doped BNNT is almost completely transferred to the carbon atom at the end of the adsorbed C(2)H(2) molecule. When another C(2)H(2) molecule approaches the carbon-doped BNNT, it is most energetically favorable for this C(2)H(2) molecule to be adsorbed at the end of the previously adsorbed C(2)H(2) molecule, and so on with extra C(2)H(2) molecules, leading to the formation of polyacetylene on the nanotube. The spin of the whole system is always localized at the tip of the polyacetylene formed, which initiates the adsorption of the incoming species. The present results imply that carbon-doped BNNT is an effective "metal-free" initiator for the formation of polyacetylene.

show abstract

Section: The Formation Of Trans-polyacetylene On Carbon-doped Bnntssupporting

confidence: 89%

Can trans-polyacetylene be formed on single-walled carbon-doped boron nitride nanotubes?

et al. 2012

View full text Add to dashboard Cite

show abstract

“…Other studies have focused on exploiting this tuneability for catalysis of oxygen reduction reactions, [24][25][26][27][28][29][30][31][32][33] water transport, 34 and H 2 adsorption. [35][36][37] An important aspect to consider, if using graphene and h-BN based materials as catalysts, is their degree of selectivity. A high degree of selectivity is an extremely desirable property for any catalyst and indeed, the rational design of metalbased heterogeneous catalysts is the focus of intense research (see, e.g., Refs.…”

Section: Introductionmentioning

confidence: 99%

Tuning dissociation using isoelectronically doped graphene and hexagonal boron nitride: Water and other small molecules

Al-Hamdani

Alfè

Lilienfeld

et al. 2016

The Journal of Chemical Physics

View full text Add to dashboard Cite

Novel uses for 2-dimensional materials like graphene and hexagonal boron nitride (h-BN) are being frequently discovered especially for membrane and catalysis applications. Still however, a great deal remains to be understood about the interaction of environmentally and industrially relevant molecules such as water with these materials. Taking inspiration from advances in hybridising graphene and h-BN, we explore using density functional theory, the dissociation of water, hydrogen, methane, and methanol on graphene, h-BN, and their isoelectronic doped counterparts: BN doped graphene and C doped h-BN. We find that doped surfaces are considerably more reactive than their pristine counterparts and by comparing the reactivity of several small molecules, we develop a general framework for dissociative adsorption. From this a particularly attractive consequence of isoelectronic doping emerges: substrates can be doped to enhance their reactivity specifically towards either polar or non-polar adsorbates. As such, these substrates are potentially viable candidates for selective catalysts and membranes, with the implication that a range of tuneable materials can be designed. Published by AIP Publishing. [http://dx

show abstract

“…Recently, interest has arisen in both its synthesis as nanostructured and architectured compounds and in its new applications, such as selective gas sorbent, H 2 storage and for water treatment [9][10][11][12][13][14][15][16][17][18][19]. The development of 'ceramic through chemistry' concepts, where materials science, processing and chemistry of materials are combined rationally, is one of the solutions to tailor the nanostructure and architecture of ceramics [20].…”

Section: Introductionmentioning

confidence: 99%

Nanostructured and architectured boron nitride from boron, nitrogen and hydrogen-containing molecular and polymeric precursors

Bernard

Miele

2014

Materials Today

View full text Add to dashboard Cite

The controlled synthesis of boron nitride at the nanoscale with predefined and uniform nanostructures and architectures is in general a big challenge, and making full use of these materials in applications still requires great effort. In this article, recent progress on the synthesis of nanostructured and architectured boron nitride involving molecular and polymeric precursors which contain only boron, nitrogen and hydrogen are reviewed. The potential applications of these materials with controlled porosity and/or dimensions controlled at the nanoscale as zero, one, two and three dimensional materials are discussed. Finally, future prospects for boron nitride in terms of synthesis and applications are considered.

show abstract

Hydrogen Adsorption on Carbon-Doped Boron Nitride Nanotube

Cited by 106 publications

References 27 publications

Can trans-polyacetylene be formed on single-walled carbon-doped boron nitride nanotubes?

Can trans-polyacetylene be formed on single-walled carbon-doped boron nitride nanotubes?

Tuning dissociation using isoelectronically doped graphene and hexagonal boron nitride: Water and other small molecules

Nanostructured and architectured boron nitride from boron, nitrogen and hydrogen-containing molecular and polymeric precursors

Contact Info

Product

Resources

About