Invited Paper HC+SS-ThA3
Using Theory and Computation to Understand Plasma Enhanced Dry Reforming on Nickel Catalysts

Thursday, November 10, 2016, 3:00 pm, Room 103A

Dry reforming is a process wherein CH₄ and CO₂ react to give synthesis gas and/or liquid fuels. Dry reforming is normally done under high temperature and pressure conditions, with a Ni catalyst, however it has recently been discovered that if a plasma is also present near the catalyst, then it is possible to get this reaction to go under modest conditions close to room temperature and atmospheric pressure. The role of the plasma in this process is poorly understood. In this talk I will describe several electronic structure studies that my group is doing which are designed to describe the processes involved in plasma enhanced dry reforming, including both the role of the plasma, and the gas-surface chemistry that occurs in the presence of plasma species. The plasma is known to fragment the reacting gases, especially CH₄, so we will study the interaction of methane fragments with various Ni surfaces, to show how this enhances chemisorption, surface dissociation, and subsequent reaction with species already on the surface. A highlight of this work involves the reaction of subsurface hydrogen with adsorbed CO₂ to give CO, water and other products. We have also studied the influence and ions and electrons on surface chemistry.