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.

中文翻译：

---

铱高温解吸损失的第一性原理计算

摘要 我们使用第一性原理计算研究了铱表面的 IrO3 解吸。为了研究非平衡吸附-解吸步骤，我们估计了考虑分子激发的自由能变化的温度依赖性。我们的结果表明 IrO3 解吸发生在特定的温度范围内。除了扭结，我们发现 Ir(111) 表面的阶地对于 IrO3 解吸是活跃的，与不太紧密的 (100) 和 (110) 表面形成对比。在解吸过程中发现没有过渡态。