Irida-graphene as a high-performance anode for sodium batteries

Author(s)

Martins, Nicolas F. ; Laranjeira, Jose A. ; Fabris, Guilherme S. L. ; Denis, Pablo A. ; Sambrano, Julio R.

• Document type: Journal article
• Source: JOURNAL OF ENERGY STORAGE; v. 104, p. 11-pg., 2024-12-20.

Abstract

Clean energy storage is in the spotlight of the scientific community, as is the development of alternatives to the negative impact of conventional lithium-based batteries; therefore, sodium-ion batteries (SIBs) have emerged due to the abundant Na resources. In this sense, the performance of irida-graphene (IG), a 2D carbon allotrope with metallic character, and geometrically formed by 3-, 6- and 8- carbon rings, is computationally investigated for Na storage by density functional theory (DFT) simulations. The maximum Na capacity in the IG is 24 atoms, a ratio of 1 Na to 2C (1:2), with adsorption energies from-1.42 eV (single Na) to-0.38 eV (24 Na), demonstrating its electrochemical stability. The Na mobility was analyzed, indicating a high diffusion rate (3.11 x 10- 5 cm2/s at 300 K) associated with a very small diffusion barrier (0.09 eV). The operating open circuit voltage (OCV) ranges from 0.32 to 1.42 V, which is suitable for a safety battery application. Finally, the Na storage capacity is 1022 mAhg- 1 , surpassing many commercial anodes and competitive with other structures. The results highlight the IG potential as an effective and safe anode material for SIBs. (AU)

• 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: 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: 13/07296-2 - CDMF - Center for the Development of Functional Materials
• Grantee: Elson Longo da Silva
• Support Opportunities: Research Grants - Research, Innovation and Dissemination Centers - RIDC
• 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