Exploring the graphitization transformation mechanism of deposited carbon in molten salt electrolysis: A novel insight from molecular structure models.

[Display omitted] • The information of lattice fringes in TEM images is effectively extracted by Python. • The amorphous carbon molecular model suitable for molten salt electrolysis process was constructed firstly. • The influence of electric field on the configuration and charge distribution of the system is investigated. • This study provides a molecular insight into the graphitization process of amorphous carbon. Molten salt electrolysis graphitization is a novel method for the electrochemical graphitization, offering significant technological advantages. Researchers have shown keen interest in preparing graphite materials through molten salt strategies. However, there is still a lack of comprehensive research methodologies at the molecular scale for the removal of heteroatoms and rearrangement of carbon atoms in different amorphous carbon conversion systems. To address the above issue, the deposited carbon (DC, a coking byproduct) was converted into graphitized material (electrolysis products, EP) through the electrochemical method in this study. By processing Transmission Electron Microscope images with Python programming, aromatic skeleton structure information was quantitatively extracted. The evolution of the structure of DC was studied using Fourier transform infrared spectroscopy and X-ray photoelectron spectroscopy. Based on information about elemental content, aromatic skeletal structure, and heteroatom functional groups, average chemical structure models were constructed for DC and EP, and relevant chemical bond parameters were statistically analyzed. Then, the influence of the electric field on the structural transformation of amorphous carbon in molten salts was investigated. The research results show that the electric field significantly affects the graphitization transformation process of amorphous carbon in molten salts, enhancing the interaction between calcium ions and DC molecules, increasing the diffusion coefficient of particles in the system, and promoting the formation of more sp2-hybridized carbon atoms, thus forming a more compact aromatic ring network. This study provides a new research method and molecular/atomic-level insights for a deeper understanding of the mechanism of graphitization transformation of amorphous carbon. [ABSTRACT FROM AUTHOR]