Hetero-atoms as activation centers for hydrogen absorption in carbon nanotubes

Viswanathan, B.; Sankaran, M.

doi:10.1016/j.diamond.2008.10.002

Cited by 22 publications

(14 citation statements)

References 10 publications

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“…It was observed that Cp states involved in hydrogen bonding are greatly enhanced and widened due to neighboring N atom which results with strong C-H bond and reduced H 2 dissociation barrier on SWNCNTs compared to non-doped structure [597]. The same was confirmed by Viswanathan and Sankaran [598] for the case of doped armchair type (4, 4) carbon nanotubes indicating that N doping is beneficial for hydrogen storage in NCNTs.…”

Section: Effects Of N-doping On Local Structure Properties and Reactsupporting

confidence: 72%

One-dimensional nitrogen-containing carbon nanostructures

Ćirić‐Marjanović

Pašti

Mentus

2015

Progress in Materials Science

112

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Section: Effects Of N-doping On Local Structure Properties and Reactsupporting

confidence: 72%

One-dimensional nitrogen-containing carbon nanostructures

Ćirić‐Marjanović

Pašti

Mentus

2015

Progress in Materials Science

112

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“…There are many factors that affect the activation effect of heteroatom doping, for example, gradation and the geometrical positions of hetero-atom doping. It was reported by Viswanathan et al [176] that the dissociation energy of hydrogen for single boron substitution is 5.95 eV, whereas when two boron atoms are substituted in adjacent positions, the dissociation energy is reduced to 3.88 eV. It is further decreased to 0.28 eV when two boron atoms are substituted in the alternate positions.…”

Section: Loading Hetero-atomsmentioning

confidence: 95%

“…The alternative of doping carbon materials with metals may be heteroatoms like N [175][176][177][178], P [179], Si [66,179], and B [19,180]. They seem to be promising as activators in heteroatom-containing carbon materials for hydrogen [181] adsorption application due to their properties like higher redox potential than that of carbon and the lower standard free energy of formation of hydrides, thereby reducing dissociation energy of hydrogen [176] or reducing the activation energy to chemisorption [179].…”

Section: Loading Hetero-atomsmentioning

confidence: 99%

An Overview of the Recent Progress in Modifications of Carbon Nanotubes for Hydrogen Adsorption

2020

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Many researchers have carried out experimental research and theoretical analysis on hydrogen storage in carbon nanotubes (CNTs), but the results are very inconsistent. The present paper reviewed recent progress in improving the hydrogen storage properties of CNTs by various modifications and analyzed the hydrogen storage mechanism of CNTs. It is certain that the hydrogen storage in CNTs is the result of the combined action of physisorption and chemisorption. However, H2 adsorption on metal-functionalized CNTs still lacks a consistent theory. In the future, the research of CNTs for hydrogen adsorption should be developed in the following three directions: (1) A detailed study of the optimum number of metal atoms without aggregation on CNT should be performed, at the same time suitable preparation methods for realizing controllable doping site and doped configurations should be devised; (2) The material synthesis, purification, and activation methods have to be optimized; (3) Active sites, molecular configurations, effectively accessible surface area, pore size, surface topology, chemical composition of the surface, applied pressure and temperature, defects and dopant, which are some of the important factors that strongly affect the hydrogen adsorption in CNTs, should be better understood.

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“…The DFT studies for boron modified carbon nanotubes and fullerenes are available (Kim et al 2006;Viswanathan and Sankaran 2008;Sankaran et al 2005Sankaran et al , 2008Sankaran and Viswanathan 2006;Ni et al 2009). However, because of the importance of dispersion forces as leading component of interactions involving H 2 (Lochan and Head-Gordon 2006) one should consider these results with a caution.…”

Section: Quantum Chemical Calculationsmentioning

confidence: 99%

A review of boron enhanced nanoporous carbons for hydrogen adsorption: numerical perspective

Kuchta¹,

Firlej

Roszak

et al. 2010

Adsorption

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We review the current achievements in the numerical studies of adsorption of molecular hydrogen in boron substituted nanoporous carbons. We show that the enhanced attraction of H-2 by boron-substituted all-carbon structures may allow designing new porous materials with modulated capacity for hydrogen adsorption. Such new structures are characterized by modification of energy landscape of adsorbing surfaces extending beyond the vicinity of substituted atom over several graphene carbon sites, and show strong surface heterogeneity. Although the theoretical conception and description of boron-substituted carbons made a considerable progress during the last decade, the preparation of these materials involves tedious procedures and still needs to be improved

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Hetero-atoms as activation centers for hydrogen absorption in carbon nanotubes

Cited by 22 publications

References 10 publications

One-dimensional nitrogen-containing carbon nanostructures

One-dimensional nitrogen-containing carbon nanostructures

An Overview of the Recent Progress in Modifications of Carbon Nanotubes for Hydrogen Adsorption

A review of boron enhanced nanoporous carbons for hydrogen adsorption: numerical perspective

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