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

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• 作者：Wolfgang Heckel ; Beatrix A. M. Elsner ; Christian Schulz ; Stefan M眉ller
• 刊名：Journal of Physical Chemistry C
• 出版年：2014
• 出版时间：May 22, 2014
• 年：2014
• 卷：118
• 期：20
• 页码：10771-10779
• 全文大小：505K
• 年卷期：v.118,no.20(May 22, 2014)
• ISSN：1932-7455

文摘

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.