Theoretical evaluation and experimental design of nitrogen doped porous carbon from Cu-based metal-organic frameworks for lithium-ion batteries

Carbon-based materials are potential alternatives to electrode materials of lithium-ion batteries (LIBs). As defect sites in carbon materials greatly affect their physical and chemical properties, it's imperative to explore them in carbon-based electrodes. However, the influence mechanism of the influence of different defects in terms of lithium storage capacity is still elusive, which hinders the relevant development consequently. As such, this paper summarized the construction and adsorption of nitrogen-doped defects through a first-principles calculation system, and analyzed the mechanism of satisfactory performances of nitrogen-doped electrode materials by studying the adsorption energy, electron densities, and diffusion barrier characteristics of different types of defects. The results revealed that pyridine nitrogen and pyrrole nitrogen could improve the adsorption performance of lithium by altering the electron density of the graphene plane. Additionally, in this paper, Cu3(BTC)2 with an octahedron shape was utilized as the precursor to prepare un-doped and nitrogen-doped carbon materials respectively. Eventually, the MOF-derived carbon had a rich mesoporous structure, which was conducive to the migration and storage of Li+, and it was used to illustrate the accuracy of the calculation results.