First-principles calculations on high-temperature desorption loss from iridium

Abstract

We examine the IrO3 desorption from iridium surfaces using first-principles calculations. To investigate out-of-equilibrium adsorption–desorption steps, we estimate the temperature dependence of changes in the free energy considering molecular excitation. Our result shows that the IrO3 desorption occurs at a specific temperature range. In addition to kinks, we identify that the terrace of the Ir(111) surface is active for the IrO3 desorption in contrast to the less-close-packed (100) and (110) surfaces. The absence of a transition state is found during the desorption process.