Mapping Acid–Base Sites on Anatase Titania (100) and (101) Surfaces by Density Functional Theory: The Link Between Lewis Acidity and the Surface Ability to Flex
The acidity of anatase titania before and after KOH doping was probed by pyridine adsorption in a pulse microreactor and modeled by DFT optimization of the geometry of CO and pyridine adsorption on a periodic slab of (101) and (100) surfaces using a GGA/PBE functional and verified by an example of a...
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| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2024-12-01
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| Series: | Surfaces |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2571-9637/7/4/70 |
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