THEORETICAL STUDY OF FE3O4 (111) AND (001) SURFACES AND THEIR REACTIVITY TOWARDS H2O2

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

Congreso; ZCAM-ASEVA metal oxide ultathin films and nanostructures; 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) surfaces facets [3]. In this work, density functional theory (DFT) was used to study the relative stability of the Fe3O4 (111) and (001) surfaces, the latter one considering the observed (√2×√2)R45° surface reconstruction. H2O and H2O2 adsorption on undoped and Cu-doped Fe3O4 (001) surfaces was rationalised in terms of the adsorption energy and the oxidation state and charge of the Cu and Fe species. Also, we determine the solvent effect on the H2O2 adsorption by including an implicit solvent model.