Ammonia decomposition activity on monolayer Ni supported on Ru, Pt and WC substrates

Catalyst design for specific reactions currently involves using atomic or molecular descriptors to identify promising catalysts. In this paper, we explore three surfaces that have similar computed nitrogen binding energies, which is a descriptor for the ammonia decomposition reaction. The surfaces studied include a monolayer of Ni on Pt(111), Ru(0001) and tungsten monocarbide (WC). The activity of these surfaces toward the ammonia decomposition reaction was compared using density functional theory and temperature programmed desorption. It was found that while the NHx–H bond scission is similar on each of the surfaces, the temperature of nitrogen desorption is very different. The differences are explained and the implications for ammonia decomposition activity and catalyst design are discussed.