Hydrogen adsorption of nitrogen-doped carbon nanotubes functionalized with 3d-block transition metals

College

Gokongwei College of Engineering

Department/Unit

Chemical Engineering

Document Type

Article

Source Title

Journal of Chemical Sciences

Volume

127

Issue

4

First Page

751

Last Page

759

Publication Date

4-12-2015

Abstract

A systematic study of the most stable configurations, calculation of the corresponding binding and free energies of functionalized 3d transition metals (TMs) on (10,0) Single Walled Carbon Nanotube (SWCNT) doped with porphyrin-like nitrogen defects (4ND-CNxNT) using spin-polarized density functional theory (DFT) formalism with flavours of LDA and GGA exchange-correlation (XC) functionals has been made. A thorough analysis showed that the electronic and magnetic properties of SWCNT are dependent on the TMs absorbed wherein, the composite material TM/4ND-CNxNT can act as a medium for storing hydrogen at room temperature manifested through favourable adsorption energy. © 2015 Indian Academy of Sciences.

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Digitial Object Identifier (DOI)

10.1007/s12039-015-0831-0

Disciplines

Chemical Engineering

Keywords

Binding energy; Porphyrins; Density functionals; Transition metals

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