A theoretical study of structural and electronic properties of the LaMnO3 perovskite with the application

Abstract

The oxygen reduction reaction (ORR) is crucial in electrochemical energy conversion systems like fuel cells. Typically, the kinetics of ORR are slow, necessitating practical electro-catalysts to enhance reaction rates. While Pt-based catalysts are thermodynamically suitable, their scarcity and high cost hinder commercial-scale industrial applications. In the pursuit of finding non-noble metal catalysts, this thesis presents a theoretical investigation of the LaMnO3 perovskite material as a potential candidate for ORR. The 3D bulk crystal structure of the LaMnO3 perovskite exhibits a significant overlap of bands at the Fermi level, however with almost negligible electronic occupancy, rendering it inefficient as an electro-catalyst for ORR. To address this limitation, a basal plan of miller indices (001) is cleaved from the 3D LaMnO3 perovskite and computationally designed a 2D monolayer slab structure of the LaMnO3 material. This study unveiled that the 2D monolayer structure of LaMnO3 shows overlap of bands and an increased density of states at the Fermi level, indicating its potential utility as a cathode material for fuel cell applications.