Computational study of modified amorphous carbon structures with metal oxide nanoparticles for hydrogen peroxide electrogeneration

Abstract

This project proposes to use computational chemistry modelling to study the properties of amorphous carbon structures in chemically pure form and modified by metal oxides. In addition to the simulation of these carbon materials, the hydrogen peroxide (H2O2) electrogeneration from these structures will be evaluated. Theoretical chemistry methodologies using density functional theory formalism will be used for the following purposes: (I) construction and optimization of amorphous carbon structures (pure and modified by metal oxides); (II) analysis of relative stability based on the calculated energy values of different carbon materials; (III) studies of H2O2 electrogeneration from carbon materials by computing adsorption energies of key species as well as reaction barriers, if needed. The latter step is intended to be in collaboration with the experimental group of Prof. Marcos Lanza because from the theoretical methods it is possible to suggest the type of carbon materials that can assist in generating H2O2. Studying H2O2 formation and electrogeneration is essential in analyzing the degradation of endocrine disruptors because it generates hydroxyl radicals, which are reactive species capable of degrading organic pollutants. We will supplement the analysis by means of Bader charges, which will be calculated to assess if they can be used to identify the active sites of H2O2 electrogeneration. (AU)