3D Nanocellulose Matrix Enhancing the Lithiation Dynamics of FePS3 Anode

Abstract 2D layered FePS 3 is an anode material with high energy density for lithium‐ion batteries. Here, a simple and effective vacuum filtration method is used to successfully synthesize nanocellulose (NC) and FePS 3 into a FePS 3 ‐NC electrode with a 3D network structure. Based on the detailed structural characterization, electrochemical testing, and density functional theory, the relationship between NC and FePS 3 materials in the lithium storage process is established from the perspective of lithium ions dynamics. The results display that NC can effectively decrease the adsorption energy of FePS 3 materials, promote the construction of a 3D network structure, and form flexible FePS 3 ‐NC electrodes. In addition, the migration path of lithium ions in the FePS 3 ‐NC system is more inclined to the Y‐axis, and the migration barrier is also significantly reduced from 0.7714 to 0.4245 eV, which significantly improves the migration speed of lithium ions and the battery capacity. Therefore, the results of this study are conducive to further understand the dynamic mechanism of NC promoting rapid lithium storage in FePS 3 materials and can provide good guidance for the study of flexible electrodes.