Hydrogen adsorption of novel N-doped carbon nanotubes functionalized with Scandium

Mananghaya, Michael

doi:10.1016/j.ijhydene.2015.05.087

Cited by 37 publications

(10 citation statements)

References 28 publications

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“…The system equilibrated for 0.5 ps then simulation follows for 3.0 to 5.0 ps enough to establish equilibrium. The resulting (10,0) CNT displayed is a suitable one‐dimensional model of the (n,0) nanostructure with n = 10 in accordance to models depicted in the past that is submerged here in water. From there the electronic and solubility properties calculated and the resulting information compared from the values found in literature .…”

Section: Methodssupporting

confidence: 66%

Solubility of aminotriethylene glycol functionalized single wall carbon nanotubes: A density functional based tight binding molecular dynamics study

Mananghaya

Santos

2019

J Comput Chem

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Pristine CNTs are exemplary hydrophobic solutes; properly functionalized CNTs can be seen as hydrophilic ones. The solubility of aminotriethylene glycol (ATG) functionalized single walled carbon nanotubes (fSWCNTs) were examined using density functional based tight binding method. According to the dynamics study, the ATG-fSWCNTs interaction energies (IE) and diffusion coefficients (D) are diameter dependent. As the diameter of the (n,0) tube is incrementally increased, a distinguishable pattern is observed, specifically the IE of the ATG-fSWCNT in water is quite higher for n that is an integral multiple of three (n = 9,12,15) while the D is lower due to its π bonding structures. In general, the metallic ATG functionalized nanotube possess a higher IE and a much lower D in aqueous media.

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Section: Methodssupporting

confidence: 66%

Solubility of aminotriethylene glycol functionalized single wall carbon nanotubes: A density functional based tight binding molecular dynamics study

Mananghaya

Santos

2019

J Comput Chem

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“…Mixed doping of carbon nanotubes with nitrogen and transition metals leads to the formation of new kinds of functional composite materials that can have high potential to be useful in hydrogen storage. Density functional theory (DFT) was used to study the hydrogen adsorption of novel n-doped carbon nanotubes functionalized with scandium [134]. It was formulated from the study that N and Sc doped carbon nanotubes were the most efficient as each Sc atom can fix up to 5 hydrogen molecules [134].…”

Section: Biosensing Applications Of Doped-cntsmentioning

confidence: 99%

Fundamentals and scopes of doped carbon nanotubes towards energy and biosensing applications

Muhulet

Miculescu

Voicu

et al. 2018

Materials Today Energy

175

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Since their first allusion, carbon nanotubes have attracted significant research interest, especially with respect to composite manufacturing as a filler material for enhancing their mechanical and electrical properties. Several methods have been developed for modifying the electrical properties of carbon nanotubes such as CNTs wall's carbon atoms substitution with other appropriate atoms including engineering of their outer surfaces by covalent and noncovalent molecules, such as CNTs channel filling and nano-chemical reactions therein. CNTs with tailored electrical conduction open large perspectives for their applicabilities in advanced technologies. Taking into consideration the innovative advantages of pure and hybrid CNTs, in this article we have comprehensively reviewed the latest state-of-art research developments in the direction of different synthesis strategies, structure-property relationships, and advanced applications towards energy storage, supercapacitors, electrodes, catalytic supports, as well as biosensing.

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“…The magnitude of the H 2 adsorbed is between 0.15–0.98 eV/H 2 . Usual hydrogen storage materials need a modulated adsorption energy values (0.16–0.42 eV/H 2 ) 52 , 53 which guarantees both adsorption and desorption processes such as the proposed Sc/NZE-3NVGNR system, suitable for practical H 2 storage applications. The intricate roles of the NZE imperfections and pyridine defects in Sc functionalized NZE-3NVGNR in its energetics and H 2 adsorption is finally address.…”

Section: Resultsmentioning

confidence: 99%

Hydrogen Adsorption on Nearly Zigzag-Edged Nanoribbons: A Density Functional Theory Study

Mananghaya

Santos

et al. 2017

Sci Rep

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The realistic shapes of N doped graphene nanoribbons (GNRs) can be realized by considering nearly zigzag-edged (NZE) imperfections and pyridine defects (3NV). The paper focuses on NZE-GNRs with 3NV that is populated by Scandium abbreviated as Sc/NZE-3NVGNRs. Systematic calculations have clarified roles of the nano-shapes of NZE-3NVGNRs in its formation, energetics, stability and electron states functionalized with Sc using density functional theory (DFT) formalisms. According to DFT calculations, the magnitude of the spin that is attributed to the rise of magnetic order is closely linked to the altered shape of the ribbon edges. Also, calculations show that the stability of Sc functionalization at the 3NV and NZE site is thermodynamically stable and is dictated by a strong binding energy (BE). The magnitude of the BE is enhanced when the zigzag edge is short or the ribbon width is narrow, suggesting a reduced clustering of Sc atoms over the Sc-doped NZE-3NVGNRs. Results also show that as the length of the zigzag edge in Sc/NZE-3NVGNRs increases it creates considerable distortion on the appearance of the structure. Finally, the Sc/NZE-3NVGNRs as a potential candidate for hydrogen storage was evaluated and it was found that it could adsorb multiple hydrogen molecules.

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Hydrogen adsorption of novel N-doped carbon nanotubes functionalized with Scandium

Cited by 37 publications

References 28 publications

Solubility of aminotriethylene glycol functionalized single wall carbon nanotubes: A density functional based tight binding molecular dynamics study

Solubility of aminotriethylene glycol functionalized single wall carbon nanotubes: A density functional based tight binding molecular dynamics study

Fundamentals and scopes of doped carbon nanotubes towards energy and biosensing applications

Hydrogen Adsorption on Nearly Zigzag-Edged Nanoribbons: A Density Functional Theory Study

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