Petal-Graphyne: A novel 2D carbon allotrope for high-performance Li and Na ion storage

Author(s)

Lima, Kleuton A. L. ; Laranjeira, Jose A. S. ; Martins, Nicolas F. ; Dias, Alexandre C. ; Sambrano, Julio R. ; Galvao, Douglas S. ; Ribeiro Jr, Luiz A.

• Document type: Journal article
• Source: JOURNAL OF ENERGY STORAGE; v. 130, p. 10-pg., 2025-09-15.

Abstract

Using density functional theory simulations, this study introduces Petal-Graphyne (PLG), a novel multi-ring metallic structure composed of 4-, 8-, 10-, and 16-membered rings. Its structural, electronic, and lithium/sodium storage properties were comprehensively investigated. PLG exhibits a high theoretical capacity of 1004 mAh/g for Li, Na, and mixed-Li/Na-ions, surpassing conventional graphite anodes. The material remains metallic, with multiple band crossings at the Fermi level. The optimal energy barriers for Li (0.28 eV) and Na (0.25 eV) on PLG and favorable diffusion coefficients in both monolayer and multilayer configurations are unveiled. The open circuit voltages are 0.47 V for Li, 0.51 V for Na, and 0.54 V for mixed-ion storage, suggesting stable electrochemical performance. These results highlight PLG as a promising candidate for next-generation lithium and sodium-ion batteries, combining high storage capacity and efficient ion transport. (AU)

• FAPESP's process: 13/08293-7 - CCES - Center for Computational Engineering and Sciences
• Grantee: Munir Salomao Skaf
• Support Opportunities: Research Grants - Research, Innovation and Dissemination Centers - RIDC
• FAPESP's process: 20/01144-0 - Electronic, structural properties of ABO4 compounds (A = Ba, Ca, Cd, Sr and Pb and M = Mo and W) and modeling of morphological transformations of their nanoparticles
• Grantee: José Artigas dos Santos Laranjeira
• Support Opportunities: Scholarships in Brazil - Master
• FAPESP's process: 24/05087-1 - Surface functionalization on the carbide and nitride Mxenes for hydrogen storage
• Grantee: Nicolas Ferreira Martins
• Support Opportunities: Scholarships in Brazil - Doctorate
• FAPESP's process: 22/16509-9 - Computational simulations of heterostructures based on transition metal dichalcogenides, MXenes and new carbon allotropes
• Grantee: José Artigas dos Santos Laranjeira
• Support Opportunities: Scholarships in Brazil - Doctorate
• FAPESP's process: 22/00349-2 - Performance of CO adsorption on inorganic SiC-based graphenylene doped with Fe, Co and Mn
• Grantee: Nicolas Ferreira Martins
• Support Opportunities: Scholarships in Brazil - Master
• FAPESP's process: 22/03959-6 - Two-dimensional structures for energy storage and gas sensors: theory aimed at experimentalists and for scientific dissemination
• Grantee: Julio Ricardo Sambrano
• Support Opportunities: Regular Research Grants
• FAPESP's process: 22/14576-0 - Molecular dynamics simulations of novel two-dimensional materials
• Grantee: Nicolas Ferreira Martins
• Support Opportunities: Scholarships abroad - Research Internship - Master's degree