Structural simulation and preparation of graphite with phosphate intercalation

This study introduces a novel method for synthesizing phosphate-intercalated graphite (GPO₄³⁻-G) using electrochemical techniques with oxidation-based pretreatment. Employing CP2K software for first-principles calculations, the research demonstrates successful creation of G-PO₄³⁻-G, characterized by an enhanced, stable crystal structure. Techniques such as XRD, SEM with EDS mapping, and TEM verify the effective intercalation of phosphate ions, significantly boosting the material's hydrogen storage capabilities.