Adsorption of Sodium on Doped Graphene: A vdW-DF Study

Background: Due to its very low cost and availability of sodium, the sodium ion batteries (SIBs) can be the best alternative to the existing lithium-ion batteries (LIBs). The search for a novel anode candidate is the key hurdle associated with SIBs. Objective and Method: A novel anode contender, Be-doped graphene, is proposed for the SIBs through our first-principles calculations. Results: The integration of Be can cause a 6 times increment in the adsorption of Na as revealed by M06-2X calculations. The sodiation potential is in a good range in order to evade the security concerns caused by the dendrite formation. A total of 10 Na ions are attached easily around on beryllium (Be) centre in graphene sheet causing an enhancement in the Na storage capacity. The value of storage capacity calculated for Na8BeC17 is 2.7 times that of graphitic carbon in LIBs (~370 mAh/g), and 3.35 times that of hard carbon in SIBs (300 mAh/g). Conclusion: These results show the novelty and promising potential of the Be-doped graphene to be used as anode material for SIBs. A R T I C L E H I S T O R Y Received: March 08, 2018 Revised: April 26, 2018 Accepted: May 11, 2018 DOI: 10.2174/2452273202666180517101215