Role of Compressive Strain in CO Decomposition

In this system, the effect of isotropic and anisotropic strain in a catalytic surface is being studied. Specifically, the CO decomposition activity of relaxed and strained Ru(0001) and Ru(1015) surfaces was investigated. Adsorption-Strain relations have been analyzed using the conventional d-band model as well as the novel Eigenstress model. Reaction pathways were studied using NEB calculations to determine the transition state. This revealed pathways with a lower activation barrier which was expected from the traditional Bronsted-Evans-Polyani (BEP) relation. However, cases in which the BEP relationship was broken which can lead to higher catalytic activity was also found. This work opens another method to break scaling relation in heterogenous catalysis and to tune its catalytic activity.