Research Projects

Chemistry of CO₂ on metal surfaces in general and on Cu surfaces in particular is of interest for understanding the elementary steps in the catalytic conversion to methanol, an important industrial process relevant for carbon capture strategies. From a conceptual point of view, this is an important model system as CO₂ being a triatomic molecule has sufficient complexity to exhibit the interplay of multiple vibrational modes and their roles in collisional energy transfer and barrier crossing. At the same time, it is small enough to be experimentally and computationally tractable. In this proposed work we will study the dissociation dynamics of CO₂ on clean Cu and oxidation of CO to from CO₂ on O-covered Cu surfaces. Looking at this reaction comprehensively from both sides of the reaction barrier is anticipated to provide insights into understanding the energetics and dynamics of these elementary steps, important components of the catalytic conversion to methanol. The proposed work will involve a combination of state of the art molecular beam-surface scattering experiments, and theoretical and computational studies based on constructing high quality potential energy surfaces followed by scattering calculations. In addition, high resolution laser spectroscopy methods to prepare the reactants in a quantum state selected manner and study the collisional energy transfer pathways will also be employed. This approach using experiments carried out under well-defined conditions in combination with ab-initio computations is anticipated to provide insights into the reaction dynamics and provide high quality benchmarks needed for building predictive models for the surface chemistry of CO₂.