Effect of surface nanostructure on temperature programmed reaction spectroscopy: first-principles kinetic monte Carlo simulations of CO oxidation at RuO2(110).

Using the catalytic CO oxidation at RuO2(110) as a showcase, we employ first-principles kinetic Monte Carlo simulations to illustrate the intricate effects on temperature programmed reaction spectroscopy data brought about by the mere correlations between the locations of the active sites at a nanostructured surface. Even in the absence of lateral… CONTINUE READING