Abstract
Sodium polyanion phosphates can be used as cheap cathode materials for Na-ion batteries. One such material is sodium-iron ortho-pyrophosphate Na4Fe3(PO4)2P2O7 (hereafter NFPP). This compound demonstrates small changes in the volume of the unit cell during cycling, which indicates the possibility of its long-term operation, has an average operating voltage of 3 [V] in the Na-cell. Also, NFPP can be used as a cathode in a hybrid Na/Li electrochemical cell. When cycling in a hybrid cell, the joint intercalation of Na+ and Li+ ions occurs. In this paper, atomistic modeling methods are used to obtain additional information about the distribution of Li+ in the sample structure after ion exchange. The model used in the study demonstrates a good reproduction of the observed structure. The distribution of lithium in the structure of Na4-xLixFe3(PO4)2P2O7 (NLFPP) after (electro)chemical exchange has been established. The results show that incomplete electrochemical exchange may be associated with a low diffusion coefficient of Li+ across the electrolyte/cathode interface.
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