DFT STUDY OF HYDROGEN STORAGE ONLi- ANDNa-DOPEDC59BHETEROFULLERENE

Ehsan Zahedi () and Majid Mozaffari
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Ehsan Zahedi: Chemistry Department, Shahrood Branch, Islamic Azad University, Shahrood, Iran
Majid Mozaffari: Chemistry Department, Shahrood Branch, Islamic Azad University, Shahrood, Iran

Surface Review and Letters (SRL), 2014, vol. 21, issue 04, 1-8

Abstract: Effect of light alkali metal (LiandNa) decorated on theC59Bheterofullerene for hydrogen storage is considered using DFT-MPW1PW91 method. Results show thatLiandNaatoms strongly prefer to adsorb on top of five-member and six-member ring where a carbon atom is replaced by a boron atom. Significant charge transfer from the alkali metal to theC59Bcompensates for the electron deficiency ofC59Band makes the latter aromatic in nature. Corrected binding energies of hydrogen molecule on the alkali-dopedC59Busing counterpoise method, structural properties and NBO analysis indicate that first hydrogen molecule is adsorbed physically and does not support minimal conditions of DOE requirement. Finally, positive values of binding energies for the adsorption of a second hydrogen molecule show that alkali dopedC59Bare capable of storing a maximum of one hydrogen molecule.

Keywords: C59Bheterofullerene; hydrogen storage; DFT; NBO; DOS (search for similar items in EconPapers)
Date: 2014
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DOI: 10.1142/S0218625X14500474

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