About the Seminar:

Title:

Methane Activation in Zeolite: Towards Improved Understanding and Faster Simulations

Abstract:

The conversion of methane to methanol has been a major focus of research interest over the years. This is largely due to the abundance of natural gas, of which methane is the major constituent. Copper-exchanged zeolites have been shown to kinetically trap activated methane as strongly-bound methoxy groups, preventing over-oxidation to CO2, CO, and HCOOH. In this stepwise process, there are three cycles: an initial activation step to form the copper oxo active site, methane C-H activation, and lastly simultaneous desorption of methanol and reactivation of the active site. The temperature gradients between these three steps impede the industrial adoption of this approach for methane-to-methanol conversion (MMC). This talk will focus on efforts targeted toward the optimization of the MMC cycle, using Density Functional Theory (DFT) computations to gain insights into the activation step and prevention of over-oxidation of methane to products with lesser economic value.