The Role of Hydrogen on the Adsorption Behavior of Carboxylic Acid on TiO2 Surfaces

In this work, we present binding energies of acetic acid on the (110), (100), and (011) surfaces of rutile TiO2 calculated with the two density functional theory (DFT) exchange-correlation functionals PBE and PBEsol. It is shown that the binding energies can be influenced, in this case slightly redu...

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Bibliographic Details
Published in:Journal of physical chemistry. C 2014-05, Vol.118 (20), p.10771-10779
Main Authors: Heckel, Wolfgang, Elsner, Beatrix A. M., Schulz, Christian, Müller, Stefan
Format: Article
Language:English
Online Access:Get full text
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Summary:In this work, we present binding energies of acetic acid on the (110), (100), and (011) surfaces of rutile TiO2 calculated with the two density functional theory (DFT) exchange-correlation functionals PBE and PBEsol. It is shown that the binding energies can be influenced, in this case slightly reduced for all three surfaces, via preadsorption of hydrogen. Additionally, we tested the performance of the density-functional based tight-binding (DFTB) method applied to these adsorbate systems. Analysis of the electronic density of states shows that DFTB provides qualitatively comparable results to DFT calculations as long as the Fermi energy level remains within the band gap.
ISSN:1932-7447
1932-7455
DOI:10.1021/jp500507a