STUDY ON ELECTRONIC STRUCTURE OF O-ZR-N-C AS ELECTROCATALYST MATERIAL OF METALAIR BATTERY

• Main Author: Niti Kusumo, Pangeran
• Format: Final Project
• Language: Indonesia
• Online Access: https://digilib.itb.ac.id/gdl/view/77674
• Institution: Institut Teknologi Bandung

Zirconium based single atom catalysts with oxygen axial ligands, noted O-Zr-N-C are seen as an attractive option for the electrocatalyst material of a metal air battery. It can exhibit high activity and selectivity for Oxygen Reduction Reaction in both aqueous and non-aqueous environments. The axial oxygen ligand serves as a site for oxygen adsorption and activation, while the zirconium center provides the necessary redox properties to catalyze the reaction. Additionally, zirconium based catalysts have been found to exhibit good stability and durability, which are important factors for the long-term performance of metal-air batteries. The aim of this research is to study the electronic structure of O-Zr-N-C after doping to determine whether such action can improve its performance for the use of metal air batteries. This study utilized density functional theory to solve the problem of multiple atomic sistems wherein electrons do not interact. The triclinic electronic structure of the O-Zr-N-C system with space group p1 was analyzed by investigating data on the density of states, band structure, Crystal Orbital Hamilton Population, and Gibbs energy. Quantum ESPRESSO, an open-source package for research in electronic structure, simulation, and optimization, was used to model the material based on the input parameters at the nanoscale. The software X-Window Crystalline Structure and Densities was used to give characteristic structure information on reciprocal space for analyzing suited the pattern of band structure. The plot of functional graph is done by ORIGIN that can give an interpretation of the density of states curve. The results are then used to give conclusion on whether the selected dopants can be used to bring out the desired effects.