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Factors determining surface oxygen vacancy formation energy in ternary spinel structure oxides with zinc

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Title: Factors determining surface oxygen vacancy formation energy in ternary spinel structure oxides with zinc
Authors: Hinuma, Yoyo Browse this author →KAKEN DB
Mine, Shinya Browse this author
Toyao, Takashi Browse this author →KAKEN DB
Kamachi, Takashi Browse this author →KAKEN DB
Shimizu, Ken-ichi Browse this author →KAKEN DB
Issue Date: 7-Nov-2021
Publisher: Royal Society of Chemistry
Journal Title: Physical chemistry chemical physics
Volume: 23
Issue: 41
Start Page: 23768
End Page: 23777
Publisher DOI: 10.1039/d1cp03657b
Abstract: 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.
Type: article (author version)
URI: http://hdl.handle.net/2115/87150
Appears in Collections:触媒科学研究所 (Institute for Catalysis) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

Submitter: 鳥屋尾 隆

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