Journal
APPLIED SURFACE SCIENCE
Volume 579, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.apsusc.2021.152147
Keywords
Na ion batteries; N doped graphene oxide; First principles; DFT; Anode; 2D material
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Funding
- Ministry of Science and Technology, Bangladesh through the National Science and Technology (NST) Fellowship
- Higher Education Quality Enhancement Program (HEQEP) subproject by the Ministry of Education, Bangladesh [CP-3415]
- World Bank through the University Grant Commission (UGC) of Bangladesh
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This study investigates the potential of nitrogen-doped graphene oxide as high-performance anode materials for Na-ion batteries and explores their adsorption behavior and electrochemical properties through first-principles calculations. The results show that the position of epoxide groups in NDGO affects the adsorption energy of Na ions, significantly impacting the energy density.
Na-ion batteries (NIBs) are promising alternative to Li-ion batteries due to the abundance resources of Na and low fabrication cost. After the successful synthesis of graphene, its derivative drew huge attention as a new class of potential anode materials for NIBs. Here, nitrogen-doped graphene oxide (NDGO) has been explored as promising anode materials for high-performance NIBs. First-principles calculations have been carried out to understand the adsorption behavior, cycling stability and electrochemical properties of NDGO. The influence of epoxide groups in NDGO towards Na-ions adsorption and favorable adsorption sites on the nanosheets has also been investigated. The Na-ions near the epoxide groups were adsorbed with an adsorption energy of about -2.38 eV while far from epoxide groups, the adsorption energy is about -0.45 eV. The DOS spectra reveal that nanosheets have metallic behavior during sodiation. The specific capacities were found to be as high as 714, 1034 and 1149.32 mAh/g for mono, di and tri-epoxide groups containing NDGO respectively, which are 2.5-3.5 times higher than the hard carbon for NIBs. Moreover, the average open-circuit voltages were 0.54 V, 0.80 V and 1.04 V for mono, di and tri- epoxide groups containing NDGO respectively, which are high enough to help with suppressing the dendrite formation.
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