Hydrogen adsorption of nitrogen-doped carbon nanotubes functionalized with 3d-block transition metals

Journal of Chemical Sciences

Michael R Mananghaya1¹ 

[1] De La Salle University-Manila, Taft Ave., Manila 1004, Philippines$$

关键词: Binding energy;    density functional theory;    porphyrin defects;    transition metals;   

DOI  :  

来源: Indian Academy of Sciences

【 摘 要 】

A systematic study of the most stable configurations, calculation of the corresponding binding and free energies of functionalized 3d transition metals (TMs) on (10,0) Single Walled Carbon Nanotube (SWCNT) doped with porphyrin-like nitrogen defects (4ND-CNxNT) using spin-polarized density functional theory (DFT) formalism with flavours of LDA and GGA exchange-correlation (XC) functionals has been made. A thorough analysis showed that the electronic and magnetic properties of SWCNT are dependent on the TMs absorbed wherein, the composite material TM/4ND-CNxNT can act as a medium for storing hydrogen at room temperature manifested through favourable adsorption energy.

【 授权许可】

Unknown