Application of theoretical methods to understand catalytic trends in oxygen reduction reaction for hydrogen peroxide selectivity

Abstract

This project aims to investigate the catalytical activity and selectivity of advanced carbon-based nanomaterials, functionalized with metallic oxides such as ceria, vanadium and niobium oxides, and hybrid materials such as core-shell tungsten oxide with gold nanoparticles, towards hydrogen peroxide electrogeneration for emerging pollutants degradation. The 2-electron oxygen reduction reaction is a desirable process to yield reactive oxygenated species, capable of degrading a wide array of organic compounds, including endocrine disruptors. Detailed theoretical studies of the catalysts that promote this reaction, some of which have previously been synthesized by our group with remarkable results, like CeO2, WO3@Au, V2O5 and Nb2O5 for example, can provide crucial information that might guide and optimize future synthesis. In this sense, theoretical calculations will be carried out with density functional theory and the computational hydrogen electrode framework will be employed for the catalytic activity evaluation of the selected materials and their combination with graphene. During this international collaboration period, intellectual and computational resources, as well as the orientation of Prof. Dr. Samira Siahrostami at the University of Calgary, will be fundamental for our research progress. With this internship, our goal is to acquire new tools to improve our work quality and publish our results in internationally recognized high-impact journals. (AU)