Electronic stability study of tin dioxide as a catalyst for lithium-air batteries

Materials Modelling Centre, Editorial Department, University of Limpopo, Private Bag X1106, Sovenga, South Africa

^* Corresponding author: khomotso.maenetja@ul.ac.za

Abstract

The production of unstable, irreversible discharge products which contributes to capacity fading still remains the main challenge that limits the practical use of Li-air batteries. To improve the electrochemical performance of the Li-air batteries, a clear understanding of the catalytic activity of SnO₂ towards the production of stable discharge products is essential. In this study, we use the density functional theory calculation to investigate the bulk properties and surfaces stability of SnO₂. The SnO₂ bulk structure was found to be a stable semiconductor with a band gap of 0.63 eV. The phonon dispersion curves indicate that the structure is vibrationally stable since it shows no soft mode along the brillouin zone direction. The elastic constants show that our structure is mechanically stable since the C’ is positive and obey the mechanical stability criteria for a tetragonal crystal.