Hydrogen adsorption of Ti-decorated boron nitride nanotube: A density functional based tight binding molecular dynamics study

The hydrogen adsorption capabilities of Titanium functionalized single-walled BN nanotubes (BNNTs) with B–N defects was assessed by density-functional theory tight binding (DFTB) method. According to the DFTB molecular dynamics simulations, the BNNT structures were thermodynamically stable, the Ti a...

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Main Authors: Mananghaya, Michael Rivera, Santos, Gil Nonato C., Yu, Dennis
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Published: Animo Repository 2018
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Online Access:https://animorepository.dlsu.edu.ph/faculty_research/1424
https://animorepository.dlsu.edu.ph/context/faculty_research/article/2423/type/native/viewcontent
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spelling oai:animorepository.dlsu.edu.ph:faculty_research-24232021-06-28T02:03:28Z Hydrogen adsorption of Ti-decorated boron nitride nanotube: A density functional based tight binding molecular dynamics study Mananghaya, Michael Rivera Santos, Gil Nonato C. Yu, Dennis The hydrogen adsorption capabilities of Titanium functionalized single-walled BN nanotubes (BNNTs) with B–N defects was assessed by density-functional theory tight binding (DFTB) method. According to the DFTB molecular dynamics simulations, the BNNT structures were thermodynamically stable, the Ti atom once incorporated with the B–N defects present in BNNT (Ti–BNNT) protrudes to the external surface of the BNNT sidewall. The titanium atoms does not agglomerate to form any metal clusters. The results revealed that at 77 K and 10,000 KPa, the H2–Ti–BNNT has a gravimetric hydrogen storage capacity above 7 wt% ideal for department of energy specifications. Further calculations suggest that the Ti–BNNT has a good affinity towards H2 molecules and under low pressure of 500 KPa. The H2 stays close to the Ti metal due to its partially cationic character with some H2 attaching itself at the BNNT surface due to heteropolar bonding. H2 atoms is physisorbed in analogous to or resembling something molecular near the Ti sites which gives rise to a significant storage capacity for H2 in these modified BNNT. © 2018, Springer Science+Business Media, LLC, part of Springer Nature. 2018-10-01T07:00:00Z text text/html https://animorepository.dlsu.edu.ph/faculty_research/1424 https://animorepository.dlsu.edu.ph/context/faculty_research/article/2423/type/native/viewcontent Faculty Research Work Animo Repository Boron nitride Nanotubes Hydrogen—Absorption and adsorption Molecular dynamics Density functionals Physics
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 Boron nitride
Nanotubes
Hydrogen—Absorption and adsorption
Molecular dynamics
Density functionals
Physics
spellingShingle Boron nitride
Nanotubes
Hydrogen—Absorption and adsorption
Molecular dynamics
Density functionals
Physics
Mananghaya, Michael Rivera
Santos, Gil Nonato C.
Yu, Dennis
Hydrogen adsorption of Ti-decorated boron nitride nanotube: A density functional based tight binding molecular dynamics study
description The hydrogen adsorption capabilities of Titanium functionalized single-walled BN nanotubes (BNNTs) with B–N defects was assessed by density-functional theory tight binding (DFTB) method. According to the DFTB molecular dynamics simulations, the BNNT structures were thermodynamically stable, the Ti atom once incorporated with the B–N defects present in BNNT (Ti–BNNT) protrudes to the external surface of the BNNT sidewall. The titanium atoms does not agglomerate to form any metal clusters. The results revealed that at 77 K and 10,000 KPa, the H2–Ti–BNNT has a gravimetric hydrogen storage capacity above 7 wt% ideal for department of energy specifications. Further calculations suggest that the Ti–BNNT has a good affinity towards H2 molecules and under low pressure of 500 KPa. The H2 stays close to the Ti metal due to its partially cationic character with some H2 attaching itself at the BNNT surface due to heteropolar bonding. H2 atoms is physisorbed in analogous to or resembling something molecular near the Ti sites which gives rise to a significant storage capacity for H2 in these modified BNNT. © 2018, Springer Science+Business Media, LLC, part of Springer Nature.
format text
author Mananghaya, Michael Rivera
Santos, Gil Nonato C.
Yu, Dennis
author_facet Mananghaya, Michael Rivera
Santos, Gil Nonato C.
Yu, Dennis
author_sort Mananghaya, Michael Rivera
title Hydrogen adsorption of Ti-decorated boron nitride nanotube: A density functional based tight binding molecular dynamics study
title_short Hydrogen adsorption of Ti-decorated boron nitride nanotube: A density functional based tight binding molecular dynamics study
title_full Hydrogen adsorption of Ti-decorated boron nitride nanotube: A density functional based tight binding molecular dynamics study
title_fullStr Hydrogen adsorption of Ti-decorated boron nitride nanotube: A density functional based tight binding molecular dynamics study
title_full_unstemmed Hydrogen adsorption of Ti-decorated boron nitride nanotube: A density functional based tight binding molecular dynamics study
title_sort hydrogen adsorption of ti-decorated boron nitride nanotube: a density functional based tight binding molecular dynamics study
publisher Animo Repository
publishDate 2018
url https://animorepository.dlsu.edu.ph/faculty_research/1424
https://animorepository.dlsu.edu.ph/context/faculty_research/article/2423/type/native/viewcontent
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