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...
Saved in:
| Main Authors: | , , |
|---|---|
| Format: | text |
| Published: |
Animo Repository
2018
|
| Subjects: | |
| Online Access: | https://animorepository.dlsu.edu.ph/faculty_research/1424 https://animorepository.dlsu.edu.ph/context/faculty_research/article/2423/type/native/viewcontent |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| Institution: | De La Salle University |