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
Recommended Citation
Mananghaya, M. (2015). Hydrogen adsorption of nitrogen-doped carbon nanotubes functionalized with 3d-block transition metals. Journal of Chemical Sciences, 127 (4), 751-759. https://doi.org/10.1007/s12039-015-0831-0
Disciplines
Chemical Engineering
Keywords
Binding energy; Porphyrins; Density functionals; Transition metals
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