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, Yu, Dennis
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出版: Archīum Ateneo 2018
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在線閱讀:https://archium.ateneo.edu/physics-faculty-pubs/90
https://link.springer.com/article/10.1007/s10450-018-9971-0
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