Polyvinylpyrrolidone assisted transformation of Cu-MOF into N/P-co-doped Octahedron carbon encapsulated Cu3P nanoparticles as high performance anode for lithium ion batteries.

The large volume expansion and poor electrical conductivity of copper phosphide (Cu3P) during the cycle limit their further application as anode of lithium-ion batteries. Therefore, polyvinylpyrrolidone (PVP) modified Cu3(BTC)2-derived (BTC = 1, 3, 5-Benzentricarboxylic acid) in-situ N/P-co-doped Octahedron carbon encapsulated Cu3P nanoparticles (Cu3P@NPC) are successfully prepared through a two-step process of carbonization and phosphating. The N/P-co-doped Octahedron carbon matrix improves the conductivity of Cu3P and moderates the volume expansion during the lithiation/delithiation process. Meanwhile, the interaction between the Cu3P and the doped carbon matrix is methodically explored by using density functional theory (DFT). Through the analysis of the partial charge density, the density of states and the Bader charge, and the calculation results verify the correctness of the experimental observation results, that is, Cu3P@NPC has good electrochemical performance. The results show that Cu3P@NPC, as the anode of Lithium-ion batteries, has excellent electrochemical performance: it exhibits satisfactory rate performance (251.9 mAh g-1 at 5.0 A g-1) and excellent cycle performance (336.4 mAh g-1 at 1 A g-1 over 1000 cycles). This article provides an effective strategy for the encapsulation of metal phosphide nanoparticles in a doped carbon matrix.

Carbon defects applied to potassium-ion batteries: a density functional theory investigation.

Functionalized carbon nanomaterials are potential candidates for use as anode materials in potassium-ion batteries (PIBs). The inevitable defect sites in the architectures significantly affect the physicochemical properties of the carbon nanomaterials, thus defect engineering has recently become a vital research area for carbon-based electrodes. However, one of the major issues holding back its further development is the lack of a complete understanding of the effects accounting for the potassium (K) storage of different carbon defects, which have remained elusive. Owing to pressing research demands, the construction strategies, adsorption difficulties, and structure-activity relationships of the carbon defect-involved reaction centers for the K adsorption are systematically summarized using first principles calculations. Carbon defects affect the ability to trap K by affecting the geometry, charge distribution, and conductive behavior of the carbon surface. The results show that carbon doping with pyridinic-N, pyrrolic-N, and P defect sites tend to act as trapping K sites because of electron-deficient sites. However, graphite-N and sulfur doping are less capable of trapping K. In addition, it has been proved using calculations that the defects can inhibit the growth of the K dendrite. Finally, using the molten salt method, we prepared the undoped and nitrogen-doped carbon materials for comparison, verifying the results of the calculation.