Density functional study on the adsorption of Na on zigzag graphene nano ribbon doped by B, N, P, and S

The lack of alternatives for Na-ion batteries (SIBs) anode has created a bottleneck for stationary energy storage development. To overcome such a challenge, we try to use a zigzag graphene nanoribbon (ZNGR) doped by Boron (B), Nitrogen (N), Phosphorus (P), and Sulfur (S) as candidates for anode material of SIBs. We utilize the density functional theory calculations to understand the effect of B, N, P, and S doping on the ZGNR system to adsorption properties of single Na atom. Using the number of possible adsorption sites, the adsorption energy distribution, and the average adsorption energy parameters, we found that the order of Na adsorption strength on the ZGNR doped surface is the following: B > P > Pristine ZGNR > S > N. Moreover, we also found that off-center doping is more effective than edge doping. This result suggests that the ability of ZGNR to bind Na atom can be engineered by changing the dopant atom types and position.