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• W2319537712 endingPage "10779" @default.
• W2319537712 startingPage "10771" @default.
• W2319537712 abstract "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." @default.
• W2319537712 created "2016-06-24" @default.
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• W2319537712 date "2014-05-12" @default.
• W2319537712 modified "2023-10-18" @default.
• W2319537712 title "The Role of Hydrogen on the Adsorption Behavior of Carboxylic Acid on TiO₂ Surfaces" @default.
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• W2319537712 doi "https://doi.org/10.1021/jp500507a" @default.
• W2319537712 hasPublicationYear "2014" @default.
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