Topological Codescriptors for Predicting Lithium Clusters Binding Energy and Comparative Topological Study of Hexagonal and Rectangular Porous Nano Graphene
Year: 2025
Type: article
Abstract: The stability of lithium-ion batteries is heavily impacted by the uncontrolled formation of lithium dendrites, which pose a significant safety risk. The chemical and structural properties of small lithium clusters are critical to controlling this phenomenon and improving electrode potential. The use of traditional techniques, including large-scale experiments and DFT calculations, provides useful insights but is often hindered by high costs and long timeframes. This study addresses this challenge by proposing a novel approach using the CoM Polynomial, a new tool in chemical graph theory. We construct molecular graphs for minimized lithium cluster structures from previous studies and utilize the CoM Polynomial to generate codescriptors for each cluster. This approach extracts significant structural information, enabling a more robust analysis of cluster properties. Curvilinear regression analysis then identifies highly significant regression equations and informative codescriptors, revealing strong relationships between these codescriptors and the binding energy of the clusters. Furthermore, lithium metal holds tremendous promise as an anode material for lithium-ion batteries but faces challenges like dendritic growth and unstable solid electrolyte interphase formation. Researchers are exploring porous graphene frameworks as a potential solution. In this vein, we investigated the molecular structure of hexagonal and rectangular porous nano graphene using the CoM Polynomial to obtain analytical expressions for their topological codescriptors. This study offers insights that can help researchers improve the safety, efficiency, and sustainability of energy storage devices by better understanding the properties of lithium clusters and porous nano graphene.
DOI: 10.14419/vm282t91
Institution: Qassim University
Subfield: Geometry and Topology
Field: Mathematics
Domain: Physical Sciences
Open Access status: diamond
Funder: Qassim University
OpenAlex ID: W4417037305
FWCI:
Cites:
Cited by:
Related to: