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

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

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...

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Main Author: Mananghaya, Michael R.
Format: text
Published: Animo Repository 2015
Subjects:
Binding energy
Porphyrins
Density functionals
Transition metals
Chemical Engineering
Online Access:https://animorepository.dlsu.edu.ph/faculty_research/2210
https://animorepository.dlsu.edu.ph/context/faculty_research/article/3209/type/native/viewcontent
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spelling oai:animorepository.dlsu.edu.ph:faculty_research-32092021-08-19T06:15:43Z Hydrogen adsorption of nitrogen-doped carbon nanotubes functionalized with 3d-block transition metals Mananghaya, Michael R. 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. 2015-04-12T07:00:00Z text text/html https://animorepository.dlsu.edu.ph/faculty_research/2210 https://animorepository.dlsu.edu.ph/context/faculty_research/article/3209/type/native/viewcontent Faculty Research Work Animo Repository Binding energy Porphyrins Density functionals Transition metals Chemical Engineering
institution De La Salle University
building De La Salle University Library
continent Asia
country Philippines
Philippines
content_provider De La Salle University Library
collection DLSU Institutional Repository
topic Binding energy
Porphyrins
Density functionals
Transition metals
Chemical Engineering
spellingShingle Binding energy
Porphyrins
Density functionals
Transition metals
Chemical Engineering
Mananghaya, Michael R.
Hydrogen adsorption of nitrogen-doped carbon nanotubes functionalized with 3d-block transition metals
description 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.
format text
author Mananghaya, Michael R.
author_facet Mananghaya, Michael R.
author_sort Mananghaya, Michael R.
title Hydrogen adsorption of nitrogen-doped carbon nanotubes functionalized with 3d-block transition metals
title_short Hydrogen adsorption of nitrogen-doped carbon nanotubes functionalized with 3d-block transition metals
title_full Hydrogen adsorption of nitrogen-doped carbon nanotubes functionalized with 3d-block transition metals
title_fullStr Hydrogen adsorption of nitrogen-doped carbon nanotubes functionalized with 3d-block transition metals
title_full_unstemmed Hydrogen adsorption of nitrogen-doped carbon nanotubes functionalized with 3d-block transition metals
title_sort hydrogen adsorption of nitrogen-doped carbon nanotubes functionalized with 3d-block transition metals
publisher Animo Repository
publishDate 2015
url https://animorepository.dlsu.edu.ph/faculty_research/2210
https://animorepository.dlsu.edu.ph/context/faculty_research/article/3209/type/native/viewcontent
_version_ 1709757414162563072

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