Theoretical study of Fe3O4 (111) and (001) surfaces and their reactivity towards H2O2

VERONICA M. SANCHEZ; PABLO LUSTEMBERG; TOMAS SOTERAS; DARIO A. ESTRIN; M. VERONICA GANDUGLIA PIROVANO

Workshop; X Workshop on Novel Methods for Electronic Structure Calculations; 2023

Fe3O4-based nanozymes are nanomaterials that have the inherent ability to mimic the catalytic activity of peroxidase-like enzymes[1]. These materials are being increasingly used for generating or scavenging reactive oxygen species through catalytic reactions for industrial or therapeutic applications. Fe3O4 is a mixed-valence compound that consists of both Fe2+ and Fe3+ ions which promotes the transfer of electrons between the two ions, resulting in a unique catalytic behaviour [2]. The most stable Fe3O4 terminations are the (111) and (001) facets [3]. In this work, density functional theory (DFT) was used to study the Fe3O4 (111) and (001) surfaces, the latter one considering the observed (√2×√2)R45° surface reconstruction [4]. We consider the adsorption and dissociation of H2O and H2O2 on these Fe3O4 surfaces as a first step towards understanding the peroxidase-like catalytic mechanism on the surfaces of Fe3O4 nanozymes.