Theoretical investigation on the formation of ethylene on a gold surface

The targeted and efficient CO2 reduction remains an appealing option to capture CO2 from the atmosphere and transform it into value-added chemicals. The formation of methylene and subsequent dimerization to ethylene is one possible step in the rather complex pathway. These reactions typically occur on (catalytic) surfaces. It is therefore critical to gain a deeper understanding of the role of the surface. We study the reaction pathway of the dimerization on gold surfaces with varying layer thickness. The presence of support layers has a significant influence on the reaction coordinate, the energetic profile and finally on the adsorption energy of the product on the surface with interesting consequences for the role of nanostructured gold surfaces for CO2 upconversion.