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

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Abstract

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.

A systematic study of the most stable configurations, the corresponding binding and free energies of functionalized 3d transition metal atoms on (10,0) Single Walled Carbon Nanotube (SWCNT) doped with porphyrin-like nitrogen defects (4ND-CNxNT) was carried out using spin-polarized density functional theory. A thorough analysis showed that the composite material TM/4ND-CNXNT can act as a medium for storing hydrogen at room temperature.

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

    MICHAEL R MANANGHAYA

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  1. MICHAEL R MANANGHAYA
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MANANGHAYA, M.R. Hydrogen adsorption of nitrogen-doped carbon nanotubes functionalized with 3d-block transition metals. J Chem Sci 127, 751–759 (2015). https://doi.org/10.1007/s12039-015-0831-0

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  • DOI: https://doi.org/10.1007/s12039-015-0831-0

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