期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 122, 期 51, 页码 29435-29444出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.8b11279
关键词
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资金
- Materials research by Information Integration Initiative (MI2I) project of the Support Program for Starting Up Innovation Hub
- 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
The surface oxygen vacancy formation energy (E-Ovac) is an important parameter in determining the catalytic activity of metal oxides. Estimating these energies can therefore lead to data-driven design of promising catalyst candidates. In the present study, we determine E-Ovac for various insulating and semiconducting oxides. Statistical investigations indicate that the band gap, bulk formation energy, and electron affinity are factors that strongly influence E-Ovac. Electrons enter defect states after O desorption, and these states can be in the valence band, mid-gap, or in the conduction band. Subsequent adsorption of O-2, NO, CO,CO2, and H-2 molecules on an O-deficient surface is also investigated. These molecules become preferentially adsorbed at the defect sites, and E-Ovac is identified as the dominant factor that determines the adsorption mode as well as a descriptor that shows good correlation with the adsorption energy.
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