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Masoumeh Molaei,S. Morteza Mousavi-Khoshdel,Ehsan Targholi 한국물리학회 2017 Current Applied Physics Vol.17 No.2
The current article carried out density functional theory calculations to investigate the 2, 5- furandicarbonitrile (FUDCN) capability for storing Na atoms. The results indicated that this organic molecule could adsorb two sodium atoms with 454 mAh g1 value of specific theoretical capacity. To assure high conductivity and stability of this molecule as an electrode material for Na-ion battery, Aldoped graphene was considered as a suitable substrate with a strong binding energy (1.87 eV) to anchor the FUDCN molecule. An interesting result was a little dependency between binding energy values and the number of the inserted Na atoms, which means that FUDCN-Al-Graphene could adsorb more Na atoms in comparison to FUDCN molecule. The high sodium storage capability, suitable voltage range, easy diffusion of sodium atoms, along with high conductivity and stability are some advantages of application of this structure as anode electrode material in Na-ion batteries.