Abstract:

The conversion of CO2 (by hydrogen) to fuels not only mitigates its emission into the Earth’s atmosphere but also produces commodity chemicals that can be used either as fuels or as precursors in many industrial chemical processes. Because of the inert nature of CO2, its activation and catalytic transformation to fuels is achieved by taking advantage of the synergy between metal and oxide support using metal/oxide catalysts. In the first part of my talk, I will show how density functional theory (DFT) calculations and kinetic Monte Carlo (KMC) simulations could be coupled with experimental measurements to study the CO2 hydrogenation to C1 products on metal/oxide catalysts. The results show that the activation of CO2 and its conversion occur at the metal/oxide interfacial sites. The theoretical calculations provide a better understanding of the complex reaction network, grasp the capability of manipulating structure and combination of metal and oxide at the interface in tuning selectivity, and identify the key descriptors to control the activity and in particular, the selectivity of catalysts for the bottom up design of active and selective catalysts for thermocatalytic CO2 conversion. In the second part of my talk, I will discuss CO2 reduction by ethane for selective C-H and C-C bond cleavage of ethane to produce ethylene and synthesis gas, respectively.

Biography:

Dr. Shyam Kattel is a senior Research Associate in Chemistry Division at Brookhaven National Laboratory (BNL), New York. He has a PhD degree in Physics from New Mexico State University. He has published 35 journal articles including first author publications in high impact journals such as Science, J. Am. Chem. Soc. and Angew. Chem. Int. Ed.  His research interests lie in the theoretical design of materials for clean energy generation and fuel synthesis.