Stability and electronic properties of the adsorption of molecular hydrogen on metal-containing single-walled carbon nanotubes

College

Gokongwei College of Engineering

Department/Unit

Chemical Engineering

Document Type

Article

Source Title

Journal of the Korean Chemical Society

Volume

59

Issue

5

First Page

429

Last Page

433

Publication Date

10-20-2015

Abstract

The binding ability and hydrogen storage capacity of nitrogen doped carbon nanotube with divacancy (4ND-CNxNT) that is decorated with transition metals was investigated based on density functional theory calculations. Results indicate that scandium shows an ideal reversible hydrogen binding capability with promising system-weight efficiency compared with other transition metals when functionalized with 4ND-CNxNT. The (Sc/4ND)10-CNxNT can store up to 50H2 molecules, corresponding to a maximum gravimetric density of 5.8 wt%. Detailed structural stability and electronic properties were reported as hydrogen molecules were absorbed. It takes about 0.16 eV/H2 to add one H2 molecule, which assures reversible storage of H2 molecules under ambient conditions.

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Digitial Object Identifier (DOI)

10.5012/jkcs.2015.59.5.429

Disciplines

Chemical Engineering

Keywords

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

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