A Simulation of Hydrogen Adsorption/Desorption in Metal-Functionalized BN Nanotube
Ti-decorated (10,0) single-walled BN nanotubes (BNNTs) with B–N defects was fully examined by density functional theory (DFT) and molecular dynamics (MD) simulation. According to DFT formalisms, the Ti atom does not form any clusters and protrudes to the external surface of the BNNT. The calculation...
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| Format: | text |
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Archīum Ateneo
2019
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| Online Access: | https://archium.ateneo.edu/physics-faculty-pubs/92 https://www.sciencedirect.com/science/article/abs/pii/S0254058419309769?via%3Dihub |
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| Institution: | Ateneo De Manila University |