Determining the adsorptive and catalytic properties of strained metal surfaces using adsorption-induced stress

We demonstrate a model for determining the adsorptive and catalytic properties of strained metal surfaces based on linear elastic theory, using first-principles calculations of CO adsorption on Au and K surfaces and CO dissociation on Ru surface. The model involves a single calculation of the adsorption-induced surface stress on the unstrained metal surface, which determines quantitatively how adsorption energy changes with external strain. The model is generally applicable to both transition- and non-transition-metal surfaces, as well as to different adsorption sites on the same surface. Extending the model to both the reactant and transition state of surface reactions should allow determination of the effect of strain on surface reactivity.