Wet Environment Effects for Ethanol and Water Adsorption on Anatase TiO2 (101) Surfaces
نویسندگان
چکیده
منابع مشابه
Adsorption configurations and energetics of BClx (x=0-3) on TiO2 anatase (101) and rutile (110) surfaces.
This study investigates the adsorption and reactions of boron trichloride and its fragments (BClx) on the TiO2 anatase (101) and rutile (110) surfaces by first-principles calculations. The results show that the possible absorbates on the TiO2 anatase and rutile surfaces are very similar. The single- and double-site adsorption configurations are found for both anatase and rutile surfaces. The pa...
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The interaction between water and the TiO2 anatase (101) surface with a subsurface VO is studied using first-principles calculations. Upon water adsorption, the relative stability of the subsurface and surface VO reverses. The surface VO becomes energetically more stable than its subsurface counterpart, which induces VO to migrate from the subsurface to the surface with a very low energy barrie...
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The photoactivity of methanol adsorbed on the anatase TiO2 (101) surface was studied by a combination of scanning tunneling microscopy (STM), temperature-programmed desorption (TPD), X-ray photoemission spectroscopy (XPS), and density functional theory (DFT) calculations. Isolated methanol molecules adsorbed at the anatase (101) surface show a negligible photoactivity. Two ways of methanol acti...
متن کاملWater Multilayers on TiO2 (101) Anatase Surface: Assessment of a DFTB-Based Method
A water/(101) anatase TiO2 interface has been investigated with the DFT-based self-consistent-charge density functional tight-binding theory (SCC-DFTB). By comparison of the computed structural, energetic, and dynamical properties with standard DFT-GGA and experimental data, we assess the accuracy of SCC-DFTB for this prototypical solid-liquid interface. We tested different available SCC-DFTB p...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry C
سال: 2019
ISSN: 1932-7447,1932-7455
DOI: 10.1021/acs.jpcc.9b05400