Hydrogen Saturation Limit of Ti-Doped BN Nanotube With B-N Defects: An Insight From DFT Calculations

• Main Author: Mananghaya, Michael Rivera
• Format: text
• Published: Archīum Ateneo 2018
• Subjects: Adsorption; Density functional theory; Hydrogen storage; Ti-doped BN nanotube; Chemistry; Physics
• Online Access: https://archium.ateneo.edu/physics-faculty-pubs/89; https://www.sciencedirect.com/science/article/abs/pii/S0360319918311613
• 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). According to DFT formalisms, the HOMO-LUMO gap found for the Ti-BNNTs is small compared to that of a wide-gap semiconducting pristine BNNT. The Ti atom does not form any clu...