Density Functional Theory plus U Study of Methanol Adsorption and Decomposition on CuO Surfaces with Oxygen Vacancy
Abstract The adsorption and decomposition of methanol (CH3OH) and methoxy radical (CH3O) on CuO(111) were investigated via density functional theory calculations with a Hubbard U correction. The configurations and electronic structures of CH3OH and CH3O adsorbed on CuO(111) surfaces were analyzed. C...
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| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Springer
2021-12-01
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| Series: | Aerosol and Air Quality Research |
| Subjects: | |
| Online Access: | https://doi.org/10.4209/aaqr.210253 |
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