Density Functional Theory Calculations of CO2 Dissociation on Copper Surfaces

Density functional theory calculations of CO₂ dissociation on copper surfaces

Ashaen Patel and Liney Arnadottir

School of Chemical, Biological and Environmental Engineering

Oregon State University

Currently, oil drilling generates large volumes of waste methane which is burned onsite to create water, carbon dioxide and heat. While the product heat can be used for its energy, the emission of greenhouse gas CO₂ is ignored. Density Functional Theory was used to study the breakdown of CO_2­ to carbon monoxide and a single oxygen atom on copper surfaces to assess the potential of different copper facets as a catalyst for CO₂ activation. The energy landscape of CO₂ adsorption on three different copper surfaces of FCC(111), FCC(110), and FCC(210) were calculated to determine lowest energy configuration of adsorbed CO₂. The lowest ground state energies for the dissociation products, carbon monoxide and an adsorbed oxygen atom, were also assessed on the same copper surfaces. Determining the lowest ground state energy configurations can suggest a potential adsorption site preference for the dissociation. The energy difference between adsorbed CO₂ and the energy of the dissociated products on the different facets is the reaction energy or the minima energy for dissociation to take place. The activation barrier is calculated for the most promising surface structures using the Nudged Elastic Band (NEB) method. Future directions include studying the effects of O coverage and water on the CO₂ dissociation barrier.