Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 184, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.commatsci.2020.109897
Keywords
First-principles calculations; Surface; Thermodynamics; Volatile oxide; Desorption
Categories
Funding
- JSPS KAKENHI [17K04978]
- K computer, RIKEN [hp180206, hp190169]
- Grants-in-Aid for Scientific Research [17K04978] Funding Source: KAKEN
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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.
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