Hydrogen Adsorption of Ti-Decorated Boron Nitride Nanotube: A Density Functional Based Tight Binding Molecular Dynamics Study

• Main Authors: Mananghaya, Michael Rivera, Santos, Gil Nonato, Yu, Dennis
• Format: text
• Published: Archīum Ateneo 2018
• Subjects: Adsorption; Density functional theory tight binding; Hydrogen storage; Ti-doped BN nanotube; Chemistry; Physics
• Online Access: https://archium.ateneo.edu/physics-faculty-pubs/90; https://link.springer.com/article/10.1007/s10450-018-9971-0
• Institution: Ateneo De Manila University

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...