Hydrogen adsorption of nitrogen-doped carbon nanotubes functionalized with 3d-block transition metals / created by Michael Mananghaya

By:

Mananghaya, Michael [author]

Material type: Text

TextSeries: Journal of chemical sciences ; Volume 127, number 4,Bangalore : Springer, 2015Content type:

text

Media type:

unmediated

Carrier type:

volume

ISSN:

09743626

Subject(s):

Binding energy -- Density functional -- Theory porphyrin defects

LOC classification:

QD31 JOU

Online resources:

Click here to access online

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.

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Item type	Current library	Call number	Vol info	Status	Notes	Date due	Barcode
Journal Article	Main Library Journal Article	QD31 JOU (Browse shelf(Opens below))	Vol. 127, no.4 (pages 751-759)	Not for loan	For in house use only

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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.

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