Electrochemical and electronic properties of nitrogen doped fullerene and its derivatives for lithium-ion battery applications

We have studied the redox potentials and electronic properties of C-60 and C59N using density functional theory method. It is found that doping C-60 with one nitrogen atom results in a slight increase in redox potential. Next, we have also studied C59N functionalized with various redox-active oxygen containing functional groups and strongly electron withdrawing functional groups. It is found that the intrinsic electronic structure of the molecule is the major determinant of the redox potential. Our DFT calculations show that the electron affinity to redox potential of functionalized C59N is correlated with the LUMO of the systems very well. This is the first systematic study on the redox properties and electronic structures of N-doped C-60 systems. (C) 2017 Science Press and Dalian Institute of Chemical Physics, Chinese Academy of Sciences. Published by Elsevier B.V. and Science Press. All rights reserved.