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

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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Bibliographic Details
Main Authors: Mananghaya, Michael Rivera, Santos, Gil Nonato C., Yu, Dennis
Format: text
Published: Animo Repository 2018
Subjects:
Boron nitride
Nanotubes
Hydrogen—Absorption and adsorption
Molecular dynamics
Density functionals
Physics
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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Institution: De La Salle University

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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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