Ab initio mechanisms and design principles for photodesorption from TiO2
Abstract Photocatalytic reactions often exhibit fast kinetics and high product selectivity, qualities difficult to achieve simultaneously in thermal processes. However, photo-driven mechanisms remain poorly understood due to challenges in realistically modeling catalysts in optically excited states....
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| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2025-05-01
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| Series: | npj Computational Materials |
| Online Access: | https://doi.org/10.1038/s41524-025-01612-7 |
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