Influence of surface structures, subsurface carbon and hydrogen, and surface alloying on the activity and selectivity of acetylene hydrogenation on Pd surfaces: A density functional theory study

The selective hydrogenation of acetylene to ethylene on several Pd surfaces and Pd surfaces with subsurface carbon and hydrogen as well as a number of Pd based alloys has been investigated in detail using density functional theory calculations to understand the catalyst activity and the selectivity of ethylene formation. Whilst open faces increased the activity these resulted in over hydrogenation to form ethane. Surface modification was found to block low coordination unselective sites, leading to a decreased ethane production.