Surface properties of Co₂VO₄

Materials Modelling Centre, University of Limpopo, South Africa

^* Corresponding author: khehlapercy0@gmail.com

Abstract

Increasing oil prices and the challenges posed by global warming have driven us to seek modern approaches to energy storage and consumption, such as the development of smart grid technology. Additionally, as portable electronic devices rapidly evolve, there is a growing demand for more powerful sources and increased energy supply. Innovative energy storage solutions, like zinc-air batteries, offer potential alternatives to metal-ion batteries. We aim to use the Co₂VO₄ as a catalyst for Zinc-air batteries by employing the Density Functional Theory (DFT) to study its bulk structure and surface properties. The structural properties, including the lattice parameters and bond lengths, were determined and compared favorably with those from the literature. The electronic properties reveal the metallic behavior of the Co₂VO₄ system, with the d orbitals for vanadium and cobalt atoms overlapping at the Fermi level observed. The optimized bulk structure of Co₂VO₄ serves to cleave lower Miller index surfaces and assess their stability. We will gain a deeper understanding of the functionality of the Co₂VO₄ surfaces.