jp7b09433_si_001.pdf (752.75 kB)
Graphene-like Carbon–Nitride Monolayer: A Potential Anode Material for Na- and K‑Ion Batteries
journal contribution
posted on 2018-01-23, 00:00 authored by Preeti Bhauriyal, Arup Mahata, Biswarup PathakPresently,
great attention is being directed toward the development
of promising electrode materials for non-lithium rechargeable batteries
which have the advantages of low cost, high energy storage density,
and high rate capacity for substantial renewable energy applications.
In this study, we have predicted that the C3N monolayer
is a potential electrode material for Na- and K-ion batteries by first-principle
calculations. The diffusion barriers are calculated to be as small
as 0.03 eV for Na and 0.07 eV for K, which could lead to a very fast
diffusion on the C3N monolayer surface, implying high mobility
and cycle stability for batteries. The C3N monolayer is
predicted to allow a high storage capacity of 1072 mAh/g by the inclusion
of multilayer adsorption with an average voltage of 0.13 V for Na2C3N and 0.26 V for K2C3N
systems, which is more promising than previously studied anode materials.
All of these results ensure that the C3N monolayer could
serve as an excellent anode material for Na- and K-ion batteries.