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

Disciplines

Chemical Engineering

Keywords

Carbon nanotubes; Scandium; Binding energy; Porphyrins; Density functionals

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