Hydrogen adsorption on boron nitride nanotubes functionalized with transition metals

• Main Authors: Mananghaya, Michael, Yu, Dennis, Santos, Gil Nonato
• Format: text
• Published: Animo Repository 2016
• Subjects: Hydrogen—Absorption and adsorption; Computer simulation; Nanostructures; Chemical Engineering
• Online Access: https://animorepository.dlsu.edu.ph/faculty_research/1418; https://animorepository.dlsu.edu.ph/context/faculty_research/article/2417/type/native/viewcontent
• Institution: De La Salle University

The implementation and effectiveness of the adsorption of H2 on Transition Metal-doped boron nitride nanotubes (TM/BNNT) with B[sbnd]N defects was evaluated with the aide of spin-unrestricted Density Functional Theory formalism. The results indicate that due to the formation of non-hexagonal rings i...