Scandium and titanium containing single-walled carbon nanotubes for hydrogen storage: A thermodynamic and first principle calculation

The generalized gradient approximation (GGA) to density functional theory (DFT) calculations indicate that the highly localized states derived from the defects of nitrogen doped carbon nanotube with divacancy (4ND-CNxNT) contribute to strong Sc and Ti bindings, which prevent metal aggregation. Compa...

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Main Authors: Mananghaya, Michael, Yu, Dennis, Santos, Gil Nonato, Rodulfo, Emmanuel
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Published: Animo Repository 2016
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Online Access:https://animorepository.dlsu.edu.ph/faculty_research/541
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spelling oai:animorepository.dlsu.edu.ph:faculty_research-15402022-01-24T02:24:46Z Scandium and titanium containing single-walled carbon nanotubes for hydrogen storage: A thermodynamic and first principle calculation Mananghaya, Michael Yu, Dennis Santos, Gil Nonato Rodulfo, Emmanuel The generalized gradient approximation (GGA) to density functional theory (DFT) calculations indicate that the highly localized states derived from the defects of nitrogen doped carbon nanotube with divacancy (4ND-CNxNT) contribute to strong Sc and Ti bindings, which prevent metal aggregation. Comparison of the H2 adsorption capability of Sc over Ti-decorated 4ND-CNxNT shows that Ti cannot be used for reversible H2 storage due to its inherent high adsorption energy. The Sc/4ND-CNxNT possesses favorable adsorption and consecutive adsorption energy at the local-density approximation (LDA) and GGA level. Molecular dynamics (MD) study confirmed that the interaction between molecular hydrogen and 4ND-CNxNT decorated with scandium is indeed favorable. Simulations indicate that the total amount of adsorption is directly related to the operating temperature and pressure. The number of absorbed hydrogen molecules almost logarithmically increases as the pressure increases at a given temperature. The total excess adsorption of hydrogen on the (Sc/4ND) 10 -CNxNT arrays at 300 K is within the range set by the department of energy (DOE) with a value of at least 5.85 wt%. 2016-06-15T07:00:00Z text text/html https://animorepository.dlsu.edu.ph/faculty_research/541 Faculty Research Work Animo Repository Carbon nanotubes Hydrogen—Storage Hydrogen—Absorption and adsorption Chemistry
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 Carbon nanotubes
Hydrogen—Storage
Hydrogen—Absorption and adsorption
Chemistry
spellingShingle Carbon nanotubes
Hydrogen—Storage
Hydrogen—Absorption and adsorption
Chemistry
Mananghaya, Michael
Yu, Dennis
Santos, Gil Nonato
Rodulfo, Emmanuel
Scandium and titanium containing single-walled carbon nanotubes for hydrogen storage: A thermodynamic and first principle calculation
description The generalized gradient approximation (GGA) to density functional theory (DFT) calculations indicate that the highly localized states derived from the defects of nitrogen doped carbon nanotube with divacancy (4ND-CNxNT) contribute to strong Sc and Ti bindings, which prevent metal aggregation. Comparison of the H2 adsorption capability of Sc over Ti-decorated 4ND-CNxNT shows that Ti cannot be used for reversible H2 storage due to its inherent high adsorption energy. The Sc/4ND-CNxNT possesses favorable adsorption and consecutive adsorption energy at the local-density approximation (LDA) and GGA level. Molecular dynamics (MD) study confirmed that the interaction between molecular hydrogen and 4ND-CNxNT decorated with scandium is indeed favorable. Simulations indicate that the total amount of adsorption is directly related to the operating temperature and pressure. The number of absorbed hydrogen molecules almost logarithmically increases as the pressure increases at a given temperature. The total excess adsorption of hydrogen on the (Sc/4ND) 10 -CNxNT arrays at 300 K is within the range set by the department of energy (DOE) with a value of at least 5.85 wt%.
format text
author Mananghaya, Michael
Yu, Dennis
Santos, Gil Nonato
Rodulfo, Emmanuel
author_facet Mananghaya, Michael
Yu, Dennis
Santos, Gil Nonato
Rodulfo, Emmanuel
author_sort Mananghaya, Michael
title Scandium and titanium containing single-walled carbon nanotubes for hydrogen storage: A thermodynamic and first principle calculation
title_short Scandium and titanium containing single-walled carbon nanotubes for hydrogen storage: A thermodynamic and first principle calculation
title_full Scandium and titanium containing single-walled carbon nanotubes for hydrogen storage: A thermodynamic and first principle calculation
title_fullStr Scandium and titanium containing single-walled carbon nanotubes for hydrogen storage: A thermodynamic and first principle calculation
title_full_unstemmed Scandium and titanium containing single-walled carbon nanotubes for hydrogen storage: A thermodynamic and first principle calculation
title_sort scandium and titanium containing single-walled carbon nanotubes for hydrogen storage: a thermodynamic and first principle calculation
publisher Animo Repository
publishDate 2016
url https://animorepository.dlsu.edu.ph/faculty_research/541
_version_ 1724078875632205824