Hydrogen adsorption of novel N-doped carbon nanotubes functionalized with scandium
College
Gokongwei College of Engineering
Department/Unit
Chemical Engineering
Document Type
Article
Source Title
International Journal of Hydrogen Energy
Volume
40
Issue
30
First Page
9352
Last Page
9358
Publication Date
1-1-2015
Abstract
The implementation and effectiveness of the ability of Nitrogen doped Carbon Nanotube with divacancy (4ND-CNxNT) that is decorated with Sc for Hydrogen adsorption was evaluated with the aide of spin-unrestricted Density Functional Theory formalism. The composite material Sc/4ND-CNxNT has an excellent quality as a media for hydrogen storage characterized by strong binding such that each Sc can hold up to five hydrogen molecules. Detailed structural and electronic properties were reported starting from one up to five hydrogen molecules absorbed. © 2015 Hydrogen Energy Publications, LLC.
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Digitial Object Identifier (DOI)
10.1016/j.ijhydene.2015.05.087
Recommended Citation
Mananghaya, M. (2015). Hydrogen adsorption of novel N-doped carbon nanotubes functionalized with scandium. International Journal of Hydrogen Energy, 40 (30), 9352-9358. https://doi.org/10.1016/j.ijhydene.2015.05.087
Disciplines
Chemical Engineering
Keywords
Carbon nanotubes; Scandium; Binding energy; Porphyrins; Density functionals
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