A Simulation of Hydrogen Adsorption/Desorption in Metal-Functionalized BN Nanotube

• Main Author: Mananghaya, Michael Rivera
• Format: text
• Published: Archīum Ateneo 2019
• Subjects: Adsorption; Density functional theory; Hydrogen storage; Ti-decorated BN nanotube; Physics
• Online Access: https://archium.ateneo.edu/physics-faculty-pubs/92; https://www.sciencedirect.com/science/article/abs/pii/S0254058419309769?via%3Dihub
• Institution: Ateneo De Manila University

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...