Gold-Catalysed Syngas Conversion: Pathways and Size Effects

The energetics of CO and CO2 hydrogenation to methanol were studied on a gold surface via periodic and cluster DFT calculations. CO hydrogenation appears to be much easier than CO2 hydrogenation on an Au(111) surface. The use of a cluster model does not seem to improve the energetics of CO2 hydrogenation. It is concluded that an active support (e.g. ZnO) will be required to increase the productivity of a gold surface towards synthesis gas conversion. The energetics of CO and H2 adsorption are improved on the cluster model compared to a slab model of an Au(111) surface, suggesting that nanosized gold particles may be beneficial in CO hydrogenation.