Titanium-Decorated Boron Nitride Nanotubes for Hydrogen Storage: A Multiscale Theoretical Investigation
A multiscale computational technique from available quantum mechanical and Molecular Dynamics (MD) codes to user-subroutine computational fluid dynamics (CFD) files was applied to the H2 adsorption of Ti-decorated (10,0) single-walled BN nanotubes (BNNTs) with B–N defects. According to density funct...
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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/91 https://pubs.rsc.org/en/content/articlelanding/2019/nr/c9nr04578c |
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| Institution: | Ateneo De Manila University |