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

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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Bibliographic Details
Main Authors: Alexey V. Ignatchenko, Paige E. Denman
Format: Article
Language:English
Published: MDPI AG 2024-12-01
Series:Surfaces
Subjects:
surface acidity
anatase titania
adsorption
DFT calculation
lateral interaction
Hammett plot
Online Access:https://www.mdpi.com/2571-9637/7/4/70
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