Density Functional Theory-Based Study of Styrene Oxidation on Metal Oxide Surfaces

This project focuses on studying the oxidation of styrene to various products, including styrene oxide, acetophenone, and phenylacetaldehyde, on different metal oxide surfaces using Density Functional Theory (DFT). By exploring the reaction mechanism at the molecular level, we aim to elucidate the role of metal oxide catalysts in determining product selectivity. This computational investigation seeks to provide insights into the experimental trends reported in the literature, where catalysts exhibit widely varying activities and selectivities. The outcomes will enhance our understanding of catalyst behavior and guide the design of efficient materials for fine chemical synthesis.

Ref: https://pubs.acs.org/doi/full/10.1021/acs.iecr.2c03706