التفاصيل البيبلوغرافية
| العنوان: |
Stability of oxidized states of free-standing and ceria-supported PtOx particles |
| المؤلفون: |
Quinlivan Domínguez, Jon E., Neyman, Konstantin M., Bruix, Albert |
| المصدر: |
Articles publicats en revistes (Ciència dels Materials i Química Física) |
| بيانات النشر: |
American Institute of Physics (AIP) |
| سنة النشر: |
2022 |
| المجموعة: |
Dipòsit Digital de la Universitat de Barcelona |
| مصطلحات موضوعية: |
Materials nanoestructurats, Metalls, Teoria del funcional de densitat, Nanostructured materials, Metals, Density functionals |
| الوصف: |
Nanostructured materials based on CeO2 and Pt play a fundamental role in catalyst design. However, their characterization is often challenging due to their structural complexity and the tendency of these materials to change under reaction conditions. In this work, we combine calculations based on the density functional theory, a machine-learning assisted global optimization method, and ab initio thermodynamics to characterize stable oxidation states of ceria-supported PtyOx particles under different environmental conditions. The collection of global minima structures for different stoichiometries resulting from the global optimization effort is used to assess the effect of temperature, oxygen pressure, and support interactions on the phase diagrams, oxidation states, and geometries of the PtyOx particles. We, thus, identify favored structural motifs and O:Pt ratios, revealing that oxidized states of freestanding and ceria-supported platinum particles are more stable than reduced ones under a wide range of conditions. These results indicate that studies rationalizing activity of ceria-supported Pt clusters must consider oxidized states and that previous understanding of such materials obtained only with fully reduced Pt clusters may be incomplete. |
| نوع الوثيقة: |
article in journal/newspaper |
| وصف الملف: |
application/pdf |
| اللغة: |
English |
| تدمد: |
0021-9606 |
| Relation: |
Reproducció del document publicat a: https://doi.org/10.1063/5.0099927; Journal of Chemical Physics, 2022, vol. 157; https://doi.org/10.1063/5.0099927; http://hdl.handle.net/2445/190135; 724471 |
| الاتاحة: |
http://hdl.handle.net/2445/190135 |
| Rights: |
(c) American Institute of Physics (AIP), 2022 ; info:eu-repo/semantics/openAccess |
| رقم الانضمام: |
edsbas.A9C67BCD |
| قاعدة البيانات: |
BASE |