Evaluating the hydrogen chemisorption and physisorption energies for nitrogen-containing single-walled carbon nanotubes with different chiralities: a density functional theory study

M. L. Contreras; Diego Cortés‐Arriagada; Ignacio Villarroel; José A. Álvarez; Roberto Rozas

doi:10.1007/s11224-013-0377-z

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Evaluating the hydrogen chemisorption and physisorption energies for nitrogen-containing single-walled carbon nanotubes with different chiralities: a density functional theory study

M. L. Contreras Diego Cortés‐Arriagada Ignacio Villarroel José A. Álvarez Roberto Rozas

Year: 2013 Journal: Structural Chemistry Vol: 25 (4)Pages: 1045-1056 Publisher: Springer Science+Business Media

DOI: 10.1007/s11224-013-0377-z

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Keywords:

Carbon nanotube Physisorption Chemisorption Zigzag Chemistry Hydrogen storage Hydrogen Selective chemistry of single-walled nanotubes Density functional theory Monolayer van der Waals force Mechanical properties of carbon nanotubes Endothermic process Computational chemistry Adsorption Nanotechnology Optical properties of carbon nanotubes Nanotube Materials science Physical chemistry Organic chemistry Molecule Geometry

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Hydrogen Storage and Materials

Physical Sciences → Materials Science → Materials Chemistry

Graphene research and applications

Physical Sciences → Materials Science → Materials Chemistry

Carbon Nanotubes in Composites

Physical Sciences → Materials Science → Materials Chemistry

Evaluating the hydrogen chemisorption and physisorption energies for nitrogen-containing single-walled carbon nanotubes with different chiralities: a density functional theory study

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