期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 23, 期 41, 页码 23768-23777出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/d1cp03657b
关键词
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资金
- CREST of the Japan Science and Technology Agency (JST) [JPMJCR17J3]
- Japan Society for the Promotion of Science (JSPS) [18K04692]
- Grants-in-Aid for Scientific Research [18K04692] Funding Source: KAKEN
Spinel oxides are important for catalysis, with the formation energy of surface O vacancies critical for catalyst performance. The (100) surface is most stable on various compounds, with the smallest E-Ovac mostly on this surface. Bulk formation energy correlates well with the smallest E-Ovac on (100) and (110) surfaces, while ionization potential is important for (111) surfaces. Machine learning analysis identified bulk and surface-dependent descriptors as key factors determining E-Ovac.
Spinel oxides are an important class of materials for heterogeneous catalysis including photocatalysis and electrocatalysis. The surface O vacancy formation energy (E-Ovac) is a critical quantity for catalyst performance because the surface of metal oxide catalysts often acts as a reaction site, for example, in the Mars-van Krevelen mechanism. However, experimental evaluation of E-Ovac is very challenging. We obtained the E-Ovac for (100), (110), and (111) surfaces of normal zinc-based spinel oxides ZnAl2O4, ZnGa2O4, ZnIn2O4, ZnV2O4, ZnCr2O4, ZnMn2O4, ZnFe2O4, and ZnCo2O4. The most stable surface is (100) for all compounds. The smallest E-Ovac for a surface is the largest in the (100) surface except for ZnCo2O4. For (100) and (110) surfaces, there is a good correlation, over all spinels, between the smallest E-Ovac for the surface and bulk formation energy, while the ionization potential correlates well in (111) surfaces. Machine learning over E-Ovac of all surface sites in all orientations and for all compounds to find the important factors, or descriptors, that decide the E-Ovac revealed that bulk and surface-dependent descriptors are the most important, namely the bulk formation energy, a Boolean descriptor of whether the surface is (111) or not, and the ionization potential, followed by geometrical descriptors that are different in each O site.
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